MMsINC Database Search


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MMsINC code: MMs02253874

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(CC=C)c1ccc(cc1C(=O)NC)-c1ccccc1

InChI:

InChI=1/C17H17NO2/c1-3-11-20-16-10-9-14(12-15(16)17(19)18-2)13-7-5-4-6-8-13/h3-10,12H,1,11H2,2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0487 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -4.504	SlogP: 3.278	Reactive groups: 0

Topological Properties
Globularity: 0.0132403	Sterimol/B1: 2.27084	Sterimol/B2: 2.56828	Sterimol/B3: 2.66249
Sterimol/B4: 8.95185	Sterimol/L: 16.4932

Surface and Volume Properties
Accessible surface: 534.888	Positive charged surface: 315.272	Negative charged surface: 208.544	Volume: 273.875
Hydrophobic surface: 431.545	Hydrophilic surface: 103.343

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.