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MMsINC code: MMs00110041

Type: Neutral
Formula: C₁₄H₁₃NO₅

SMILES:

O1CCCC1CN1C(=O)c2c(ccc(c2)C(O)=O)C1=O

InChI:

InChI=1/C14H13NO5/c16-12-10-4-3-8(14(18)19)6-11(10)13(17)15(12)7-9-2-1-5-20-9/h3-4,6,9H,1-2,5,7H2,(H,18,19)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4205 kcal/mol

Physical Properties
Molecular Weight: 275.26 g/mol	logS: -2.59915	SlogP: 1.1598	Reactive groups: 0

Topological Properties
Globularity: 0.0636497	Sterimol/B1: 2.93835	Sterimol/B2: 3.28204	Sterimol/B3: 3.92618
Sterimol/B4: 5.39209	Sterimol/L: 15.6594

Surface and Volume Properties
Accessible surface: 480.586	Positive charged surface: 310.673	Negative charged surface: 169.914	Volume: 242.125
Hydrophobic surface: 308.669	Hydrophilic surface: 171.917

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00110042
ASINEX-ZINC00289464