MMsINC Database Search


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MMsINC code: MMs02253955

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

O(C)c1cc2c(cc(cc2)C=2CCCC=2C)cc1

InChI:

InChI=1/C17H18O/c1-12-4-3-5-17(12)15-7-6-14-11-16(18-2)9-8-13(14)10-15/h6-11H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1934 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -5.18731	SlogP: 4.8058	Reactive groups: 0

Topological Properties
Globularity: 0.0706148	Sterimol/B1: 2.23512	Sterimol/B2: 2.38305	Sterimol/B3: 5.0531
Sterimol/B4: 6.05005	Sterimol/L: 15.7483

Surface and Volume Properties
Accessible surface: 487.576	Positive charged surface: 337.872	Negative charged surface: 140.197	Volume: 255.25
Hydrophobic surface: 473.771	Hydrophilic surface: 13.805

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.