MMsINC Database Search


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MMsINC code: MMs00111241

Type: Neutral
Formula: C₁₅H₁₇NO₅

SMILES:

OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H17NO5/c17-13(11-3-1-2-4-12(11)15(20)21)16-10-7-5-9(6-8-10)14(18)19/h5-8,11-12H,1-4H2,(H,16,17)(H,18,19)(H,20,21)/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9634 kcal/mol

Physical Properties
Molecular Weight: 291.303 g/mol	logS: -2.64799	SlogP: 2.2143	Reactive groups: 0

Topological Properties
Globularity: 0.088786	Sterimol/B1: 3.63731	Sterimol/B2: 3.94965	Sterimol/B3: 4.14217
Sterimol/B4: 5.6993	Sterimol/L: 14.6353

Surface and Volume Properties
Accessible surface: 500.68	Positive charged surface: 319.916	Negative charged surface: 180.763	Volume: 263.25
Hydrophobic surface: 307.664	Hydrophilic surface: 193.016

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00111242
ASINEX-ZINC00293030