MMsINC Database Search


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MMsINC code: MMs03261713

Type: Ionized
Formula: C₁₅H₁₉O₂-

SMILES:

O=C([O-])C1(CCC(CC1)(C)c1ccccc1)C

InChI:

InChI=1/C15H20O2/c1-14(12-6-4-3-5-7-12)8-10-15(2,11-9-14)13(16)17/h3-7H,8-11H2,1-2H3,(H,16,17)/p-1/t14-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0269 kcal/mol

Physical Properties
Molecular Weight: 231.315 g/mol	logS: -3.9205	SlogP: 2.2745	Reactive groups: 0

Topological Properties
Globularity: 0.174223	Sterimol/B1: 2.29388	Sterimol/B2: 2.46532	Sterimol/B3: 5.02736
Sterimol/B4: 5.53247	Sterimol/L: 13.612

Surface and Volume Properties
Accessible surface: 443.649	Positive charged surface: 262.031	Negative charged surface: 181.618	Volume: 242.25
Hydrophobic surface: 340.442	Hydrophilic surface: 103.207

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

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Parent related molecule:

MMs03261712
PUBCHEM-ZINC05415137