MMsINC Database Search


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MMsINC code: MMs02323652

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

OCCNc1ccc(cc1)C(=O)C

InChI:

InChI=1/C10H13NO2/c1-8(13)9-2-4-10(5-3-9)11-6-7-12/h2-5,11-12H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3369 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.29107	SlogP: 1.2934	Reactive groups: 0

Topological Properties
Globularity: 0.0243275	Sterimol/B1: 2.29015	Sterimol/B2: 2.62789	Sterimol/B3: 2.69446
Sterimol/B4: 5.00831	Sterimol/L: 13.7959

Surface and Volume Properties
Accessible surface: 398.408	Positive charged surface: 263.143	Negative charged surface: 135.265	Volume: 182.375
Hydrophobic surface: 288.894	Hydrophilic surface: 109.514

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.