MMsINC Database Search


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MMsINC code: MMs02375938

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(NC(=O)Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6772 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.84704	SlogP: 0.90667	Reactive groups: 0

Topological Properties
Globularity: 0.0648946	Sterimol/B1: 2.48621	Sterimol/B2: 3.61839	Sterimol/B3: 3.61899
Sterimol/B4: 3.64347	Sterimol/L: 13.2017

Surface and Volume Properties
Accessible surface: 379.74	Positive charged surface: 259.895	Negative charged surface: 119.845	Volume: 167.5
Hydrophobic surface: 314.254	Hydrophilic surface: 65.486

Pharmacophoric Properties
Hydrogen bond donors: 1	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.