MMsINC Database Search


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MMsINC code: MMs03225445

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

Oc1ccc(cc1)C(c1ccc(O)cc1)c1ncccc1

InChI:

InChI=1/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7866 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -3.00115	SlogP: 3.673	Reactive groups: 0

Topological Properties
Globularity: 0.19751	Sterimol/B1: 2.59386	Sterimol/B2: 3.57001	Sterimol/B3: 5.22451
Sterimol/B4: 8.31789	Sterimol/L: 12.8851

Surface and Volume Properties
Accessible surface: 509.807	Positive charged surface: 311.399	Negative charged surface: 198.407	Volume: 271.625
Hydrophobic surface: 395.517	Hydrophilic surface: 114.29

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.