MMsINC Database Search


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MMsINC code: MMs02435795

Type: Neutral
Formula: C₁₇H₁₆O

SMILES:

O=C(C1CC1c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C17H16O/c1-12-7-9-14(10-8-12)17(18)16-11-15(16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4659 kcal/mol

Physical Properties
Molecular Weight: 236.314 g/mol	logS: -3.97473	SlogP: 3.98142	Reactive groups: 0

Topological Properties
Globularity: 0.0742474	Sterimol/B1: 3.27017	Sterimol/B2: 3.32282	Sterimol/B3: 3.55752
Sterimol/B4: 5.3209	Sterimol/L: 14.4576

Surface and Volume Properties
Accessible surface: 472.528	Positive charged surface: 281.274	Negative charged surface: 191.254	Volume: 250.875
Hydrophobic surface: 443.302	Hydrophilic surface: 29.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.