MMsINC Database Search


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MMsINC code: MMs00702174

Type: Ionized
Formula: C₂₂H₁₇O₆-

SMILES:

O1c2c(cc3c(occ3-c3ccc(OC)cc3)c2C)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C22H18O6/c1-11-15-8-17-18(13-4-6-14(26-3)7-5-13)10-27-20(17)12(2)21(15)28-22(25)16(11)9-19(23)24/h4-8,10H,9H2,1-3H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7597 kcal/mol

Physical Properties
Molecular Weight: 377.372 g/mol	logS: -7.33176	SlogP: 3.24932	Reactive groups: 0

Topological Properties
Globularity: 0.0359986	Sterimol/B1: 2.69937	Sterimol/B2: 3.6038	Sterimol/B3: 3.99516
Sterimol/B4: 8.60547	Sterimol/L: 16.7774

Surface and Volume Properties
Accessible surface: 617.668	Positive charged surface: 352.966	Negative charged surface: 260.086	Volume: 346.125
Hydrophobic surface: 471.408	Hydrophilic surface: 146.26

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

search links for this molecule:

Parent related molecule:

MMs00702173
CHEMBRIDGE-ZINC02091233