MMsINC Database Search


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MMsINC code: MMs00002578

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C(=O)c1ccc(N)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7822 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -1.8147	SlogP: 1.4455	Reactive groups: 0

Topological Properties
Globularity: 0.0135599	Sterimol/B1: 2.37529	Sterimol/B2: 2.37617	Sterimol/B3: 2.99048
Sterimol/B4: 4.77302	Sterimol/L: 13.2255

Surface and Volume Properties
Accessible surface: 376.395	Positive charged surface: 250.464	Negative charged surface: 125.931	Volume: 164.875
Hydrophobic surface: 254.727	Hydrophilic surface: 121.668

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.