MMsINC Database Search


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MMsINC code: MMs02657992

Type: Neutral
Formula: C₂₀H₁₉NO₂

SMILES:

OC(Cc1ccccc1)(Cc1ccccc1)c1[nH+]cccc1[O-]

InChI:

InChI=1/C20H19NO2/c22-18-12-7-13-21-19(18)20(23,14-16-8-3-1-4-9-16)15-17-10-5-2-6-11-17/h1-13,22-23H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.37 kcal/mol

Physical Properties
Molecular Weight: 305.377 g/mol	logS: -3.58353	SlogP: 3.62894	Reactive groups: 0

Topological Properties
Globularity: 0.181027	Sterimol/B1: 3.16307	Sterimol/B2: 4.05414	Sterimol/B3: 5.48476
Sterimol/B4: 5.93044	Sterimol/L: 14.2032

Surface and Volume Properties
Accessible surface: 513.781	Positive charged surface: 308.256	Negative charged surface: 205.525	Volume: 306.375
Hydrophobic surface: 454.254	Hydrophilic surface: 59.527

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 1	Basic groups: 1
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.