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MMsINC code: MMs00802231

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

OC(=O)c1ccc(NC(=O)CC(CC(O)=O)c2ccccc2)cc1

InChI:

InChI=1/C18H17NO5/c20-16(19-15-8-6-13(7-9-15)18(23)24)10-14(11-17(21)22)12-4-2-1-3-5-12/h1-9,14H,10-11H2,(H,19,20)(H,21,22)(H,23,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8252 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.01998	SlogP: 2.9719	Reactive groups: 0

Topological Properties
Globularity: 0.0736414	Sterimol/B1: 2.53136	Sterimol/B2: 3.46181	Sterimol/B3: 4.0907
Sterimol/B4: 8.84008	Sterimol/L: 15.9242

Surface and Volume Properties
Accessible surface: 568.679	Positive charged surface: 330.611	Negative charged surface: 238.068	Volume: 302.25
Hydrophobic surface: 346.509	Hydrophilic surface: 222.17

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

MMs00802232
CHEMBRIDGE-ZINC04845809