MMsINC Database Search


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MMsINC code: MMs02310074

Type: Neutral
Formula: C₈H₁₁NO₃

SMILES:

O(C)c1cc([nH]c1)C(OCC)=O

InChI:

InChI=1/C8H11NO3/c1-3-12-8(10)7-4-6(11-2)5-9-7/h4-5,9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.2249 kcal/mol

Physical Properties
Molecular Weight: 169.18 g/mol	logS: -0.74034	SlogP: 1.2	Reactive groups: 0

Topological Properties
Globularity: 0.0175491	Sterimol/B1: 2.37556	Sterimol/B2: 2.37722	Sterimol/B3: 2.45931
Sterimol/B4: 4.57571	Sterimol/L: 14.2437

Surface and Volume Properties
Accessible surface: 383.729	Positive charged surface: 274.083	Negative charged surface: 109.645	Volume: 164.125
Hydrophobic surface: 257.106	Hydrophilic surface: 126.623

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.