MMsINC Database Search


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MMsINC code: MMs02554633

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

Oc1cc(NC(=O)CC)ccc1

InChI:

InChI=1/C9H11NO2/c1-2-9(12)10-7-4-3-5-8(11)6-7/h3-6,11H,2H2,1H3,(H,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2669 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.43415	SlogP: 1.7407	Reactive groups: 0

Topological Properties
Globularity: 0.0304564	Sterimol/B1: 2.52635	Sterimol/B2: 3.01565	Sterimol/B3: 3.85284
Sterimol/B4: 3.9686	Sterimol/L: 12.4034

Surface and Volume Properties
Accessible surface: 370.58	Positive charged surface: 241.047	Negative charged surface: 129.533	Volume: 163.25
Hydrophobic surface: 253.33	Hydrophilic surface: 117.25

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.