MMsINC Database Search


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MMsINC code: MMs02849847

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

Oc1c2c(ccc1O)C(O)CNC2=O

InChI:

InChI=1/C9H9NO4/c11-5-2-1-4-6(12)3-10-9(14)7(4)8(5)13/h1-2,6,11-13H,3H2,(H,10,14)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8861 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -0.72697	SlogP: -0.0299	Reactive groups: 0

Topological Properties
Globularity: 0.0812518	Sterimol/B1: 2.50478	Sterimol/B2: 3.09646	Sterimol/B3: 3.35705
Sterimol/B4: 6.3311	Sterimol/L: 10.6407

Surface and Volume Properties
Accessible surface: 361.122	Positive charged surface: 242.392	Negative charged surface: 118.729	Volume: 164.75
Hydrophobic surface: 157.161	Hydrophilic surface: 203.961

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.