MMsINC Database Search


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MMsINC code: MMs02858636

Type: Ionized
Formula: C₁₂H₁₃O₃-

SMILES:

O(CC=C)c1c(cc(cc1C)C(=O)[O-])C

InChI:

InChI=1/C12H14O3/c1-4-5-15-11-8(2)6-10(12(13)14)7-9(11)3/h4,6-7H,1,5H2,2-3H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0244 kcal/mol

Physical Properties
Molecular Weight: 205.233 g/mol	logS: -2.48228	SlogP: 1.23174	Reactive groups: 0

Topological Properties
Globularity: 0.0546583	Sterimol/B1: 2.2492	Sterimol/B2: 2.30073	Sterimol/B3: 3.22517
Sterimol/B4: 7.29613	Sterimol/L: 13.7319

Surface and Volume Properties
Accessible surface: 428.12	Positive charged surface: 226.673	Negative charged surface: 201.447	Volume: 206.875
Hydrophobic surface: 278.323	Hydrophilic surface: 149.797

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:

MMs02858635
PUBCHEM-ZINC02029544