MMsINC Database Search


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MMsINC code: MMs02486347

Type: Ionized
Formula: C₁₃H₁₃O₃-

SMILES:

O=C1c2c(CCCC1CC(=O)[O-])cccc2

InChI:

InChI=1/C13H14O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7,10H,3,5-6,8H2,(H,14,15)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1403 kcal/mol

Physical Properties
Molecular Weight: 217.244 g/mol	logS: -2.79879	SlogP: 0.96177	Reactive groups: 0

Topological Properties
Globularity: 0.103567	Sterimol/B1: 2.65812	Sterimol/B2: 3.61307	Sterimol/B3: 4.04324
Sterimol/B4: 5.72606	Sterimol/L: 11.9373

Surface and Volume Properties
Accessible surface: 407.328	Positive charged surface: 231.287	Negative charged surface: 176.041	Volume: 209
Hydrophobic surface: 298.559	Hydrophilic surface: 108.769

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

search links for this molecule:

Parent related molecule:

MMs02486346
NCID-ZINC05699701