MMsINC Database Search


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MMsINC code: MMs02869079

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

Oc1ccc(NC(=O)CCCc2ccccc2)cc1

InChI:

InChI=1/C16H17NO2/c18-15-11-9-14(10-12-15)17-16(19)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12,18H,4,7-8H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9387 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -3.45153	SlogP: 3.35357	Reactive groups: 0

Topological Properties
Globularity: 0.0496231	Sterimol/B1: 2.95407	Sterimol/B2: 3.49433	Sterimol/B3: 4.03826
Sterimol/B4: 4.91217	Sterimol/L: 17.2464

Surface and Volume Properties
Accessible surface: 523.795	Positive charged surface: 320.224	Negative charged surface: 203.571	Volume: 259.75
Hydrophobic surface: 429.239	Hydrophilic surface: 94.556

Pharmacophoric Properties
Hydrogen bond donors: 2	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.