MMsINC Database Search


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MMsINC code: MMs00481069

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

OC(C(=O)c1c2[nH]c3c(c2ccc1)cccc3)Cc1ccccc1

InChI:

InChI=1/C21H17NO2/c23-19(13-14-7-2-1-3-8-14)21(24)17-11-6-10-16-15-9-4-5-12-18(15)22-20(16)17/h1-12,19,22-23H,13H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0042 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -5.4532	SlogP: 4.10737	Reactive groups: 0

Topological Properties
Globularity: 0.0148372	Sterimol/B1: 2.69763	Sterimol/B2: 3.08752	Sterimol/B3: 4.50599
Sterimol/B4: 4.67998	Sterimol/L: 18.069

Surface and Volume Properties
Accessible surface: 561.072	Positive charged surface: 286.568	Negative charged surface: 263.362	Volume: 311.5
Hydrophobic surface: 485.274	Hydrophilic surface: 75.798

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.