MMsINC Database Search


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MMsINC code: MMs02415011

Type: Neutral
Formula: C₁₆H₁₆O

SMILES:

O(C\C=C/c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C16H16O/c1-14-9-11-16(12-10-14)17-13-5-8-15-6-3-2-4-7-15/h2-12H,13H2,1H3/b8-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1269 kcal/mol

Physical Properties
Molecular Weight: 224.303 g/mol	logS: -4.1829	SlogP: 4.08722	Reactive groups: 0

Topological Properties
Globularity: 0.0636828	Sterimol/B1: 3.14261	Sterimol/B2: 3.32236	Sterimol/B3: 3.47214
Sterimol/B4: 6.11893	Sterimol/L: 13.8426

Surface and Volume Properties
Accessible surface: 481.171	Positive charged surface: 274.496	Negative charged surface: 206.675	Volume: 245.75
Hydrophobic surface: 454.779	Hydrophilic surface: 26.392

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.