MMsINC Database Search


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MMsINC code: MMs01243338

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OC(=O)CNc1ccc(cc1)C

InChI:

InChI=1/C9H11NO2/c1-7-2-4-8(5-3-7)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6982 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.6511	SlogP: 1.49152	Reactive groups: 0

Topological Properties
Globularity: 0.0148113	Sterimol/B1: 2.37601	Sterimol/B2: 2.51224	Sterimol/B3: 3.28599
Sterimol/B4: 4.32667	Sterimol/L: 13.1695

Surface and Volume Properties
Accessible surface: 373.752	Positive charged surface: 224.611	Negative charged surface: 149.141	Volume: 163.375
Hydrophobic surface: 250.083	Hydrophilic surface: 123.669

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

MMs01243339
ENAMINE-ZINC01682041