MMsINC Database Search


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MMsINC code: MMs00377322

Type: Neutral
Formula: C₁₄H₁₃NO₄

SMILES:

O(C(=O)c1c(c2c(nc1C)cccc2)C(O)=O)CC

InChI:

InChI=1/C14H13NO4/c1-3-19-14(18)11-8(2)15-10-7-5-4-6-9(10)12(11)13(16)17/h4-7H,3H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0691 kcal/mol

Physical Properties
Molecular Weight: 259.261 g/mol	logS: -2.96515	SlogP: 2.41812	Reactive groups: 0

Topological Properties
Globularity: 0.0644091	Sterimol/B1: 2.14636	Sterimol/B2: 4.52395	Sterimol/B3: 4.75843
Sterimol/B4: 5.7422	Sterimol/L: 14.4595

Surface and Volume Properties
Accessible surface: 475.22	Positive charged surface: 276.814	Negative charged surface: 193.509	Volume: 239.25
Hydrophobic surface: 331.265	Hydrophilic surface: 143.955

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00377323
ASINEX-ZINC04845639