MMsINC Database Search


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MMsINC code: MMs02213252

Type: Neutral
Formula: C₉H₉NO₄

SMILES:

O(C(=O)Nc1ccccc1C(O)=O)C

InChI:

InChI=1/C9H9NO4/c1-14-9(13)10-7-5-3-2-4-6(7)8(11)12/h2-5H,1H3,(H,10,13)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1989 kcal/mol

Physical Properties
Molecular Weight: 195.174 g/mol	logS: -1.63319	SlogP: 1.5631	Reactive groups: 0

Topological Properties
Globularity: 0.0182079	Sterimol/B1: 2.46079	Sterimol/B2: 2.56067	Sterimol/B3: 4.66459
Sterimol/B4: 5.0147	Sterimol/L: 11.8896

Surface and Volume Properties
Accessible surface: 381.024	Positive charged surface: 249.827	Negative charged surface: 131.197	Volume: 172.625
Hydrophobic surface: 241.374	Hydrophilic surface: 139.65

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02213253
NCID-ZINC00045803