MMsINC Database Search


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MMsINC code: MMs00066423

Type: Ionized
Formula: C₁₄H₁₄NO₃-

SMILES:

O(C)c1ccc(cc1)-c1[nH]c(cc1)CCC(=O)[O-]

InChI:

InChI=1/C14H15NO3/c1-18-12-6-2-10(3-7-12)13-8-4-11(15-13)5-9-14(16)17/h2-4,6-8,15H,5,9H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.3314 kcal/mol

Physical Properties
Molecular Weight: 244.27 g/mol	logS: -2.59982	SlogP: 1.37277	Reactive groups: 0

Topological Properties
Globularity: 0.0496071	Sterimol/B1: 2.64425	Sterimol/B2: 2.95807	Sterimol/B3: 3.6086
Sterimol/B4: 5.67112	Sterimol/L: 16.4076

Surface and Volume Properties
Accessible surface: 490.571	Positive charged surface: 301.399	Negative charged surface: 189.172	Volume: 240.625
Hydrophobic surface: 359.731	Hydrophilic surface: 130.84

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:

MMs00066422
ASINEX-ZINC00056277