MMsINC Database Search


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MMsINC code: MMs00317554

Type: Ionized
Formula: C₁₂H₁₃O₃-

SMILES:

O(CC(=O)[O-])c1cc2CCCCc2cc1

InChI:

InChI=1/C12H14O3/c13-12(14)8-15-11-6-5-9-3-1-2-4-10(9)7-11/h5-7H,1-4,8H2,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0496 kcal/mol

Physical Properties
Molecular Weight: 205.233 g/mol	logS: -3.56779	SlogP: 0.69404	Reactive groups: 0

Topological Properties
Globularity: 0.0429985	Sterimol/B1: 2.87536	Sterimol/B2: 3.01011	Sterimol/B3: 3.03055
Sterimol/B4: 5.18058	Sterimol/L: 13.5248

Surface and Volume Properties
Accessible surface: 416.421	Positive charged surface: 257.62	Negative charged surface: 158.8	Volume: 199.625
Hydrophobic surface: 310.924	Hydrophilic surface: 105.497

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00317553
ASINEX-ZINC04201317