MMsINC Database Search


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MMsINC code: MMs02254049

Type: Ionized
Formula: C₁₃H₁₃O₃-

SMILES:

O=C1CCCC(C(=O)[O-])C1c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3091 kcal/mol

Physical Properties
Molecular Weight: 217.244 g/mol	logS: -2.07289	SlogP: 0.8893	Reactive groups: 0

Topological Properties
Globularity: 0.262648	Sterimol/B1: 2.80791	Sterimol/B2: 4.46161	Sterimol/B3: 4.81623
Sterimol/B4: 4.89875	Sterimol/L: 11.0649

Surface and Volume Properties
Accessible surface: 403.758	Positive charged surface: 220.827	Negative charged surface: 182.931	Volume: 210.75
Hydrophobic surface: 294.291	Hydrophilic surface: 109.467

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:

MMs02254048
NCID-ZINC01600966