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MMsINC code: MMs02360924

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

OC(=O)C(NC(=O)c1ccc(cc1)-c1ccccc1)CCC(O)=O

InChI:

InChI=1/C18H17NO5/c20-16(21)11-10-15(18(23)24)19-17(22)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21)(H,23,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1023 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.03276	SlogP: 2.4014	Reactive groups: 0

Topological Properties
Globularity: 0.0514178	Sterimol/B1: 3.33638	Sterimol/B2: 3.50324	Sterimol/B3: 4.69177
Sterimol/B4: 5.40947	Sterimol/L: 17.052

Surface and Volume Properties
Accessible surface: 585.563	Positive charged surface: 297.366	Negative charged surface: 277.126	Volume: 302.875
Hydrophobic surface: 367.674	Hydrophilic surface: 217.889

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

MMs02360925
NCID-ZINC01746755