MMsINC Database Search


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MMsINC code: MMs00839704

Type: Neutral
Formula: C₁₃H₁₅NO₅

SMILES:

OC(=O)c1ccccc1NC(=O)CC(CC(O)=O)C

InChI:

InChI=1/C13H15NO5/c1-8(7-12(16)17)6-11(15)14-10-5-3-2-4-9(10)13(18)19/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4653 kcal/mol

Physical Properties
Molecular Weight: 265.265 g/mol	logS: -2.03304	SlogP: 1.8242	Reactive groups: 0

Topological Properties
Globularity: 0.0444919	Sterimol/B1: 2.01733	Sterimol/B2: 4.43668	Sterimol/B3: 4.50607
Sterimol/B4: 5.15506	Sterimol/L: 15.3972

Surface and Volume Properties
Accessible surface: 486.758	Positive charged surface: 300.794	Negative charged surface: 185.964	Volume: 240.375
Hydrophobic surface: 266.272	Hydrophilic surface: 220.486

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs00839705
CHEMDIV-ZINC00206520