MMsINC Database Search


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MMsINC code: MMs00020583

Type: Neutral
Formula: C₇H₉NO₂

SMILES:

O(C(=O)c1[nH]ccc1)CC

InChI:

InChI=1/C7H9NO2/c1-2-10-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.53169 kcal/mol

Physical Properties
Molecular Weight: 139.154 g/mol	logS: -0.68996	SlogP: 1.1914	Reactive groups: 0

Topological Properties
Globularity: 0.0212741	Sterimol/B1: 2.37565	Sterimol/B2: 2.37675	Sterimol/B3: 2.88905
Sterimol/B4: 4.35182	Sterimol/L: 12.0319

Surface and Volume Properties
Accessible surface: 340.654	Positive charged surface: 211.205	Negative charged surface: 129.449	Volume: 140.875
Hydrophobic surface: 216.093	Hydrophilic surface: 124.561

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.