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CHEMBLOCK-ZINC03622528

MMsINC code: MMs00538276

Type: Ionized
Formula: C₂₂H₂₁O₇-

SMILES:

O1C(=O)C(=Cc2oc(cc2)-c2cc(ccc2C)C(=O)[O-])C(OC1(CCCC)C)=O

InChI:

InChI=1/C22H22O7/c1-4-5-10-22(3)28-20(25)17(21(26)29-22)12-15-8-9-18(27-15)16-11-14(19(23)24)7-6-13(16)2/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,24)/p-1/b17-12-/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3655 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.403 g/mol	logS: -7.63214	SlogP: 3.00832	Reactive groups: 0

Topological Properties
Globularity: 0.243896	Sterimol/B1: 2.30298	Sterimol/B2: 2.45299	Sterimol/B3: 7.37789
Sterimol/B4: 8.14241	Sterimol/L: 15.8261

Surface and Volume Properties
Accessible surface: 613.428	Positive charged surface: 335.595	Negative charged surface: 277.833	Volume: 369.375
Hydrophobic surface: 401.442	Hydrophilic surface: 211.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00538275
CHEMBLOCK-ZINC03622528