MMsINC Database Search


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MMsINC code: MMs02339522

Type: Ionized
Formula: C₁₂H₁₁O₃-

SMILES:

O=C1CC(C(=O)[O-])C(c2c1cccc2)C

InChI:

InChI=1/C12H12O3/c1-7-8-4-2-3-5-9(8)11(13)6-10(7)12(14)15/h2-5,7,10H,6H2,1H3,(H,14,15)/p-1/t7-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.277 kcal/mol

Physical Properties
Molecular Weight: 203.217 g/mol	logS: -2.28357	SlogP: 0.7426	Reactive groups: 0

Topological Properties
Globularity: 0.141386	Sterimol/B1: 2.24758	Sterimol/B2: 2.55957	Sterimol/B3: 4.50863
Sterimol/B4: 6.21513	Sterimol/L: 11.6884

Surface and Volume Properties
Accessible surface: 376.579	Positive charged surface: 196.588	Negative charged surface: 179.992	Volume: 193.125
Hydrophobic surface: 242.344	Hydrophilic surface: 134.235

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02339521
NCID-ZINC01712798