MMsINC Database Search


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MMsINC code: MMs02616497

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

OC(=O)CC(N)c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H13NO2/c14-12(8-13(15)16)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12H,8,14H2,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1638 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -2.80544	SlogP: 2.4098	Reactive groups: 0

Topological Properties
Globularity: 0.0609473	Sterimol/B1: 2.96588	Sterimol/B2: 3.74602	Sterimol/B3: 4.0958
Sterimol/B4: 4.2786	Sterimol/L: 14.153

Surface and Volume Properties
Accessible surface: 430.883	Positive charged surface: 237.297	Negative charged surface: 182.515	Volume: 210.5
Hydrophobic surface: 293.429	Hydrophilic surface: 137.454

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.