MMsINC Database Search


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MMsINC code: MMs02215353

Type: Neutral
Formula: C₁₁H₁₃NO₂

SMILES:

Oc1ccccc1C(=O)N1CCCC1

InChI:

InChI=1/C11H13NO2/c13-10-6-2-1-5-9(10)11(14)12-7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9667 kcal/mol

Physical Properties
Molecular Weight: 191.23 g/mol	logS: -1.61545	SlogP: 1.6282	Reactive groups: 0

Topological Properties
Globularity: 0.0758906	Sterimol/B1: 2.48442	Sterimol/B2: 2.51479	Sterimol/B3: 3.88428
Sterimol/B4: 5.89099	Sterimol/L: 11.959

Surface and Volume Properties
Accessible surface: 392.288	Positive charged surface: 267.497	Negative charged surface: 124.791	Volume: 187.875
Hydrophobic surface: 318.23	Hydrophilic surface: 74.058

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.