MMsINC Database Search


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MMsINC code: MMs02577745

Type: Neutral
Formula: C₁₃H₁₃NO₅

SMILES:

O=C1N(CC(C1)C(O)=O)Cc1ccc(cc1)C(O)=O

InChI:

InChI=1/C13H13NO5/c15-11-5-10(13(18)19)7-14(11)6-8-1-3-9(4-2-8)12(16)17/h1-4,10H,5-7H2,(H,16,17)(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2643 kcal/mol

Physical Properties
Molecular Weight: 263.249 g/mol	logS: -1.1775	SlogP: 1.0843	Reactive groups: 0

Topological Properties
Globularity: 0.179953	Sterimol/B1: 2.72646	Sterimol/B2: 2.97535	Sterimol/B3: 4.68148
Sterimol/B4: 6.47803	Sterimol/L: 12.9609

Surface and Volume Properties
Accessible surface: 454.647	Positive charged surface: 287.014	Negative charged surface: 167.633	Volume: 233
Hydrophobic surface: 234.706	Hydrophilic surface: 219.941

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02577746
OTAVA-ZINC01985788