MMsINC Database Search


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MMsINC code: MMs03214745

Type: Neutral
Formula: C₂₁H₂₂O₇

SMILES:

O1c2c(C=CC1=O)cc1c(occ1)c2OCC(OC(=O)C=C(C)C)C(O)(C)C

InChI:

InChI=1/C21H22O7/c1-12(2)9-17(23)27-15(21(3,4)24)11-26-20-18-14(7-8-25-18)10-13-5-6-16(22)28-19(13)20/h5-10,15,24H,11H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.015 kcal/mol

Physical Properties
Molecular Weight: 386.4 g/mol	logS: -6.28379	SlogP: 3.3927	Reactive groups: 0

Topological Properties
Globularity: 0.0369651	Sterimol/B1: 2.65141	Sterimol/B2: 3.90895	Sterimol/B3: 5.13808
Sterimol/B4: 6.93113	Sterimol/L: 17.0723

Surface and Volume Properties
Accessible surface: 635.703	Positive charged surface: 379.812	Negative charged surface: 250.513	Volume: 359.375
Hydrophobic surface: 504.746	Hydrophilic surface: 130.957

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.