MMsINC Database Search


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MMsINC code: MMs02385049

Type: Neutral
Formula: C₁₈H₁₄O₂

SMILES:

O=C1c2c(cc3CCCCc3c2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H14O2/c19-17-13-7-3-4-8-14(13)18(20)16-10-12-6-2-1-5-11(12)9-15(16)17/h3-4,7-10H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1534 kcal/mol

Physical Properties
Molecular Weight: 262.308 g/mol	logS: -5.76124	SlogP: 3.34074	Reactive groups: 0

Topological Properties
Globularity: 0.0173537	Sterimol/B1: 2.93758	Sterimol/B2: 2.96652	Sterimol/B3: 3.71394
Sterimol/B4: 5.09356	Sterimol/L: 14.6698

Surface and Volume Properties
Accessible surface: 475.528	Positive charged surface: 284.203	Negative charged surface: 191.325	Volume: 254
Hydrophobic surface: 403.068	Hydrophilic surface: 72.46

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.