MMsINC Database Search


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MMsINC code: MMs02335560

Type: Neutral
Formula: C₁₀H₉NO₅

SMILES:

OC(=O)c1ccccc1C(=O)NCC(O)=O

InChI:

InChI=1/C10H9NO5/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(15)16/h1-4H,5H2,(H,11,14)(H,12,13)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9311 kcal/mol

Physical Properties
Molecular Weight: 223.184 g/mol	logS: -1.49625	SlogP: 0.1992	Reactive groups: 0

Topological Properties
Globularity: 0.0483467	Sterimol/B1: 2.55142	Sterimol/B2: 3.13089	Sterimol/B3: 3.16638
Sterimol/B4: 7.2809	Sterimol/L: 12.9739

Surface and Volume Properties
Accessible surface: 412.737	Positive charged surface: 238.852	Negative charged surface: 173.886	Volume: 190.625
Hydrophobic surface: 187.359	Hydrophilic surface: 225.378

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs02335561
NCID-ZINC01707321