MMsINC Database Search


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MMsINC code: MMs02092767

Type: Neutral
Formula: C₈H₉NO₃

SMILES:

O(C(=O)c1[nH]cc(c1)C(=O)C)C

InChI:

InChI=1/C8H9NO3/c1-5(10)6-3-7(9-4-6)8(11)12-2/h3-4,9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8166 kcal/mol

Physical Properties
Molecular Weight: 167.164 g/mol	logS: -0.67502	SlogP: 1.0039	Reactive groups: 0

Topological Properties
Globularity: 0.0151596	Sterimol/B1: 2.37713	Sterimol/B2: 2.51245	Sterimol/B3: 3.26207
Sterimol/B4: 3.8832	Sterimol/L: 12.9599

Surface and Volume Properties
Accessible surface: 361.251	Positive charged surface: 223.903	Negative charged surface: 137.348	Volume: 157.75
Hydrophobic surface: 221.063	Hydrophilic surface: 140.188

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.