MMsINC Database Search


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MMsINC code: MMs02431394

Type: Neutral
Formula: C₂₂H₁₈O

SMILES:

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

InChI:

InChI=1/C22H18O/c1-17-12-14-20(15-13-17)22(23)21(19-10-6-3-7-11-19)16-18-8-4-2-5-9-18/h2-16H,1H3/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.414 kcal/mol

Physical Properties
Molecular Weight: 298.385 g/mol	logS: -6.21492	SlogP: 5.41852	Reactive groups: 1

Topological Properties
Globularity: 0.154397	Sterimol/B1: 2.46774	Sterimol/B2: 3.10377	Sterimol/B3: 4.42167
Sterimol/B4: 10.2193	Sterimol/L: 13.4503

Surface and Volume Properties
Accessible surface: 559.097	Positive charged surface: 303.607	Negative charged surface: 255.489	Volume: 312.625
Hydrophobic surface: 536.465	Hydrophilic surface: 22.632

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.