MMsINC Database Search


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MMsINC code: MMs02435815

Type: Ionized
Formula: C₁₁H₁₃O₃-

SMILES:

Oc1ccc(cc1CCCC(=O)[O-])C

InChI:

InChI=1/C11H14O3/c1-8-5-6-10(12)9(7-8)3-2-4-11(13)14/h5-7,12H,2-4H2,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3145 kcal/mol

Physical Properties
Molecular Weight: 193.222 g/mol	logS: -1.87186	SlogP: 0.77319	Reactive groups: 0

Topological Properties
Globularity: 0.0780552	Sterimol/B1: 2.26769	Sterimol/B2: 3.25221	Sterimol/B3: 3.71239
Sterimol/B4: 6.12154	Sterimol/L: 13.5337

Surface and Volume Properties
Accessible surface: 410.969	Positive charged surface: 232.113	Negative charged surface: 178.856	Volume: 193.125
Hydrophobic surface: 276.13	Hydrophilic surface: 134.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02435814
NCID-ZINC05064437