MMsINC Database Search


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MMsINC code: MMs02214648

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C(=O)c1cccnc1)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8755 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.16289	SlogP: 1.6468	Reactive groups: 0

Topological Properties
Globularity: 0.0709437	Sterimol/B1: 2.4093	Sterimol/B2: 2.4645	Sterimol/B3: 3.98554
Sterimol/B4: 4.46381	Sterimol/L: 12.208

Surface and Volume Properties
Accessible surface: 379.966	Positive charged surface: 263.231	Negative charged surface: 116.735	Volume: 167.5
Hydrophobic surface: 289.88	Hydrophilic surface: 90.086

Pharmacophoric Properties
Hydrogen bond donors: 0	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.