MMsINC Database Search


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MMsINC code: MMs03252533

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

OC(CC(=C)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C17H18O/c1-13-8-10-15(11-9-13)14(2)12-17(18)16-6-4-3-5-7-16/h3-11,17-18H,2,12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.057 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -4.09891	SlogP: 4.22742	Reactive groups: 0

Topological Properties
Globularity: 0.0795869	Sterimol/B1: 3.33539	Sterimol/B2: 3.37564	Sterimol/B3: 3.98346
Sterimol/B4: 6.58038	Sterimol/L: 14.8413

Surface and Volume Properties
Accessible surface: 500.694	Positive charged surface: 285.002	Negative charged surface: 215.693	Volume: 261.5
Hydrophobic surface: 441.617	Hydrophilic surface: 59.077

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

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.