MMsINC Database Search


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MMsINC code: MMs02401397

Type: Neutral
Formula: C₁₈H₁₅NO₂

SMILES:

OC(c1ccccc1)(c1ccccc1)c1cc[n+]([O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.335 kcal/mol

Physical Properties
Molecular Weight: 277.323 g/mol	logS: -3.76685	SlogP: 2.9157	Reactive groups: 0

Topological Properties
Globularity: 0.40466	Sterimol/B1: 2.42574	Sterimol/B2: 3.29622	Sterimol/B3: 4.67236
Sterimol/B4: 9.12894	Sterimol/L: 12.1033

Surface and Volume Properties
Accessible surface: 498.015	Positive charged surface: 242.066	Negative charged surface: 255.949	Volume: 270.875
Hydrophobic surface: 434.143	Hydrophilic surface: 63.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.