MMsINC Database Search


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MMsINC code: MMs00503457

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O=C(CC)c1ccccc1NC(=O)c1ccccc1

InChI:

InChI=1/C16H15NO2/c1-2-15(18)13-10-6-7-11-14(13)17-16(19)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4855 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.86891	SlogP: 3.5316	Reactive groups: 0

Topological Properties
Globularity: 0.0372479	Sterimol/B1: 2.08122	Sterimol/B2: 2.46418	Sterimol/B3: 3.06908
Sterimol/B4: 9.08782	Sterimol/L: 13.3762

Surface and Volume Properties
Accessible surface: 491.956	Positive charged surface: 289.743	Negative charged surface: 202.213	Volume: 254.5
Hydrophobic surface: 418.328	Hydrophilic surface: 73.628

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.