MMsINC Database Search


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MMsINC code: MMs02250229

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

O=C1c2c(cccc2)C(=O)C=C1CCC(C)C

InChI:

InChI=1/C15H16O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-6,9-10H,7-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3931 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -4.72719	SlogP: 3.4282	Reactive groups: 1

Topological Properties
Globularity: 0.0551765	Sterimol/B1: 2.81163	Sterimol/B2: 3.8525	Sterimol/B3: 3.85772
Sterimol/B4: 4.9072	Sterimol/L: 14.4988

Surface and Volume Properties
Accessible surface: 459.878	Positive charged surface: 269.54	Negative charged surface: 190.337	Volume: 234.625
Hydrophobic surface: 345.896	Hydrophilic surface: 113.982

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.