MMsINC Database Search


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MMsINC code: MMs02900987

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

O=C(c1c(cccc1C)C)c1c(cccc1C)C

InChI:

InChI=1/C17H18O/c1-11-7-5-8-12(2)15(11)17(18)16-13(3)9-6-10-14(16)4/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.689 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -5.35337	SlogP: 4.15128	Reactive groups: 0

Topological Properties
Globularity: 0.306514	Sterimol/B1: 2.53684	Sterimol/B2: 2.94912	Sterimol/B3: 5.75885
Sterimol/B4: 5.85781	Sterimol/L: 12.4884

Surface and Volume Properties
Accessible surface: 450.965	Positive charged surface: 265.015	Negative charged surface: 185.95	Volume: 252.125
Hydrophobic surface: 436.014	Hydrophilic surface: 14.951

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.