MMsINC Database Search


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MMsINC code: MMs02214461

Type: Neutral
Formula: C₁₀H₁₃NO₂

SMILES:

Oc1ccc(NC(=O)CCC)cc1

InChI:

InChI=1/C10H13NO2/c1-2-3-10(13)11-8-4-6-9(12)7-5-8/h4-7,12H,2-3H2,1H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6433 kcal/mol

Physical Properties
Molecular Weight: 179.219 g/mol	logS: -1.94937	SlogP: 2.1308	Reactive groups: 0

Topological Properties
Globularity: 0.0260658	Sterimol/B1: 2.68364	Sterimol/B2: 2.87473	Sterimol/B3: 3.70582
Sterimol/B4: 4.02577	Sterimol/L: 14.0874

Surface and Volume Properties
Accessible surface: 394.842	Positive charged surface: 264.775	Negative charged surface: 130.068	Volume: 181.125
Hydrophobic surface: 279.131	Hydrophilic surface: 115.711

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.