MMsINC Database Search


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MMsINC code: MMs02229734

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

OCC(=O)Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9006 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.85835	SlogP: 0.92582	Reactive groups: 0

Topological Properties
Globularity: 0.0239791	Sterimol/B1: 2.38803	Sterimol/B2: 2.69259	Sterimol/B3: 3.22703
Sterimol/B4: 4.3854	Sterimol/L: 12.9027

Surface and Volume Properties
Accessible surface: 376.715	Positive charged surface: 241.569	Negative charged surface: 135.146	Volume: 164.125
Hydrophobic surface: 274.046	Hydrophilic surface: 102.669

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.