MMsINC Database Search


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MMsINC code: MMs02277016

Type: Ionized
Formula: C₁₅H₁₉O₃-

SMILES:

OC1(CCCCC1(C)c1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C15H20O3/c1-14(12-7-3-2-4-8-12)9-5-6-10-15(14,18)11-13(16)17/h2-4,7-8,18H,5-6,9-11H2,1H3,(H,16,17)/p-1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0282 kcal/mol

Physical Properties
Molecular Weight: 247.314 g/mol	logS: -2.70128	SlogP: 1.3894	Reactive groups: 0

Topological Properties
Globularity: 0.316567	Sterimol/B1: 2.08486	Sterimol/B2: 3.68467	Sterimol/B3: 5.96211
Sterimol/B4: 6.76593	Sterimol/L: 12.1799

Surface and Volume Properties
Accessible surface: 442.787	Positive charged surface: 272.238	Negative charged surface: 170.549	Volume: 249.5
Hydrophobic surface: 338.131	Hydrophilic surface: 104.656

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02277015
NCID-ZINC01632481