MMsINC Database Search


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MMsINC code: MMs02322346

Type: Ionized
Formula: C₁₃H₁₇O₂-

SMILES:

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

InChI:

InChI=1/C13H18O2/c1-4-13(3,5-2)11-8-6-10(7-9-11)12(14)15/h6-9H,4-5H2,1-3H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.532 kcal/mol

Physical Properties
Molecular Weight: 205.277 g/mol	logS: -4.66475	SlogP: 2.1278	Reactive groups: 0

Topological Properties
Globularity: 0.241208	Sterimol/B1: 2.31707	Sterimol/B2: 3.68869	Sterimol/B3: 3.69786
Sterimol/B4: 6.4874	Sterimol/L: 12.3887

Surface and Volume Properties
Accessible surface: 421.71	Positive charged surface: 246.214	Negative charged surface: 175.496	Volume: 221.625
Hydrophobic surface: 282.14	Hydrophilic surface: 139.57

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02322345
NCID-ZINC01689940