MMsINC Database Search


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MMsINC code: MMs02415017

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

O(C\C=C/c1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H18O/c1-14-8-10-17(11-9-14)18-12-4-7-16-6-3-5-15(2)13-16/h3-11,13H,12H2,1-2H3/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8023 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -4.65682	SlogP: 4.39564	Reactive groups: 0

Topological Properties
Globularity: 0.0782902	Sterimol/B1: 2.61828	Sterimol/B2: 3.48101	Sterimol/B3: 3.7675
Sterimol/B4: 6.82715	Sterimol/L: 15.3071

Surface and Volume Properties
Accessible surface: 508.971	Positive charged surface: 299.083	Negative charged surface: 209.889	Volume: 260.625
Hydrophobic surface: 482.112	Hydrophilic surface: 26.859

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.