MMsINC Database Search


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MMsINC code: MMs02599272

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OC(=O)c1ccccc1NCCC

InChI:

InChI=1/C10H13NO2/c1-2-7-11-9-6-4-3-5-8(9)10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5081 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.67972	SlogP: 2.2067	Reactive groups: 0

Topological Properties
Globularity: 0.0239229	Sterimol/B1: 2.4308	Sterimol/B2: 2.53471	Sterimol/B3: 4.65812
Sterimol/B4: 5.12522	Sterimol/L: 12.1716

Surface and Volume Properties
Accessible surface: 395.597	Positive charged surface: 258.442	Negative charged surface: 137.155	Volume: 180.75
Hydrophobic surface: 276.958	Hydrophilic surface: 118.639

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02599273
OTAVA-ZINC05520619