MMsINC Database Search


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MMsINC code: MMs03925257

Type: Neutral
Formula: C₁₇H₁₆O

SMILES:

O=C1Cc2ccc(CCc3ccc(C1)cc3)cc2

InChI:

InChI=1/C17H16O/c18-17-11-15-7-3-13(4-8-15)1-2-14-5-9-16(12-17)10-6-14/h3-10H,1-2,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.065 kcal/mol

Physical Properties
Molecular Weight: 236.314 g/mol	logS: -4.42643	SlogP: 3.13938	Reactive groups: 0

Topological Properties
Globularity: 0.335834	Sterimol/B1: 2.40547	Sterimol/B2: 2.442	Sterimol/B3: 4.88483
Sterimol/B4: 5.09882	Sterimol/L: 10.6279

Surface and Volume Properties
Accessible surface: 400.541	Positive charged surface: 264.883	Negative charged surface: 135.657	Volume: 239.125
Hydrophobic surface: 364.229	Hydrophilic surface: 36.312

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.