MMsINC Database Search


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MMsINC code: MMs01252075

Type: Tautomer
Formula: C₁₄H₁₇O₃-

SMILES:

O=C(CCC(=O)[O-])c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C14H18O3/c1-14(2,3)11-6-4-10(5-7-11)12(15)8-9-13(16)17/h4-7H,8-9H2,1-3H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9479 kcal/mol

Physical Properties
Molecular Weight: 233.287 g/mol	logS: -3.7295	SlogP: 1.6969	Reactive groups: 0

Topological Properties
Globularity: 0.0527672	Sterimol/B1: 2.40003	Sterimol/B2: 3.71735	Sterimol/B3: 4.32998
Sterimol/B4: 4.91511	Sterimol/L: 15.4401

Surface and Volume Properties
Accessible surface: 472.419	Positive charged surface: 278.852	Negative charged surface: 193.566	Volume: 240.25
Hydrophobic surface: 299.215	Hydrophilic surface: 173.204

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:

MMs01252074
ENAMINE-ZINC02579954