MMsINC Database Search


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MMsINC code: MMs03399240

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

O=C1c2c(cccc2)C(=O)C=C1CCCCC

InChI:

InChI=1/C15H16O2/c1-2-3-4-7-11-10-14(16)12-8-5-6-9-13(12)15(11)17/h5-6,8-10H,2-4,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6147 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -4.72719	SlogP: 3.5723	Reactive groups: 1

Topological Properties
Globularity: 0.0465924	Sterimol/B1: 2.6974	Sterimol/B2: 3.68036	Sterimol/B3: 3.80258
Sterimol/B4: 5.17978	Sterimol/L: 15.6169

Surface and Volume Properties
Accessible surface: 472.842	Positive charged surface: 288.245	Negative charged surface: 184.597	Volume: 236.5
Hydrophobic surface: 379.439	Hydrophilic surface: 93.403

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.