MMsINC Database Search


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MMsINC code: MMs02251160

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

O(C(=O)c1ccccc1)CCCc1ccccc1

InChI:

InChI=1/C16H16O2/c17-16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9706 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.79775	SlogP: 3.47617	Reactive groups: 0

Topological Properties
Globularity: 0.0462623	Sterimol/B1: 3.30592	Sterimol/B2: 3.61714	Sterimol/B3: 3.61897
Sterimol/B4: 5.14962	Sterimol/L: 16.8406

Surface and Volume Properties
Accessible surface: 510.549	Positive charged surface: 299.922	Negative charged surface: 210.627	Volume: 251.375
Hydrophobic surface: 472.537	Hydrophilic surface: 38.012

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.