MMsINC Database Search


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MMsINC code: MMs02137625

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

O=C(CNC(=O)Cc1ccccc1)C

InChI:

InChI=1/C11H13NO2/c1-9(13)8-12-11(14)7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2736 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.93119	SlogP: 0.93427	Reactive groups: 1

Topological Properties
Globularity: 0.0709863	Sterimol/B1: 2.25091	Sterimol/B2: 3.61812	Sterimol/B3: 3.62434
Sterimol/B4: 3.90485	Sterimol/L: 14.6544

Surface and Volume Properties
Accessible surface: 423.08	Positive charged surface: 267.138	Negative charged surface: 155.942	Volume: 194.75
Hydrophobic surface: 337.952	Hydrophilic surface: 85.128

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.