MMsINC Database Search


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MMsINC code: MMs02241401

Type: Ionized
Formula: C₁₈H₁₃O₅-

SMILES:

O1c2c(cccc2CC(=O)[O-])C(=O)C=C1c1cc(OC)ccc1

InChI:

InChI=1/C18H14O5/c1-22-13-6-2-4-11(8-13)16-10-15(19)14-7-3-5-12(9-17(20)21)18(14)23-16/h2-8,10H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4129 kcal/mol

Physical Properties
Molecular Weight: 309.297 g/mol	logS: -4.89019	SlogP: 1.60377	Reactive groups: 1

Topological Properties
Globularity: 0.0559326	Sterimol/B1: 2.05802	Sterimol/B2: 3.19135	Sterimol/B3: 4.96647
Sterimol/B4: 6.94929	Sterimol/L: 14.9435

Surface and Volume Properties
Accessible surface: 529.161	Positive charged surface: 300.409	Negative charged surface: 228.753	Volume: 283.125
Hydrophobic surface: 398.508	Hydrophilic surface: 130.653

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:

MMs02241400
NCID-ZINC01584866