MMsINC Database Search


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MMsINC code: MMs03236165

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

O=C(CCC)c1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C16H16O/c1-2-4-15(17)13-10-9-12-8-7-11-5-3-6-14(13)16(11)12/h3,5-6,9-10H,2,4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4818 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -5.13782	SlogP: 3.92114	Reactive groups: 0

Topological Properties
Globularity: 0.0205051	Sterimol/B1: 2.37995	Sterimol/B2: 2.38787	Sterimol/B3: 4.39899
Sterimol/B4: 5.56629	Sterimol/L: 14.2828

Surface and Volume Properties
Accessible surface: 453.822	Positive charged surface: 288.314	Negative charged surface: 154.436	Volume: 236
Hydrophobic surface: 408.207	Hydrophilic surface: 45.615

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.