MMsINC Database Search


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MMsINC code: MMs02663236

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1ccc(NC(=O)C(CC)c2ccccc2)cc1

InChI:

InChI=1/C16H17NO2/c1-2-15(12-6-4-3-5-7-12)16(19)17-13-8-10-14(18)11-9-13/h3-11,15,18H,2H2,1H3,(H,17,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1758 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.77138	SlogP: 3.5245	Reactive groups: 0

Topological Properties
Globularity: 0.0768893	Sterimol/B1: 2.37527	Sterimol/B2: 3.62536	Sterimol/B3: 3.92542
Sterimol/B4: 7.03494	Sterimol/L: 14.5878

Surface and Volume Properties
Accessible surface: 496.832	Positive charged surface: 303.973	Negative charged surface: 192.86	Volume: 257.25
Hydrophobic surface: 397.901	Hydrophilic surface: 98.931

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.