MMsINC Database Search


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MMsINC code: MMs02433576

Type: Ionized
Formula: C₁₃H₁₃O₃-

SMILES:

O=C(C1CC1CCC(=O)[O-])c1ccccc1

InChI:

InChI=1/C13H14O3/c14-12(15)7-6-10-8-11(10)13(16)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,15)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8928 kcal/mol

Physical Properties
Molecular Weight: 217.244 g/mol	logS: -2.21319	SlogP: 1.0355	Reactive groups: 0

Topological Properties
Globularity: 0.044012	Sterimol/B1: 3.15177	Sterimol/B2: 3.32825	Sterimol/B3: 3.43275
Sterimol/B4: 4.53053	Sterimol/L: 15.5153

Surface and Volume Properties
Accessible surface: 445.484	Positive charged surface: 245.215	Negative charged surface: 200.27	Volume: 215.875
Hydrophobic surface: 303.647	Hydrophilic surface: 141.837

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:

MMs02433575
NCID-ZINC05051921