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MMsINC code: MMs00868692

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccccc2C(O)=O)cc1)CCC

InChI:

InChI=1/C18H17NO5/c1-2-11-24-18(23)12-7-9-13(10-8-12)19-16(20)14-5-3-4-6-15(14)17(21)22/h3-10H,2,11H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6816 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.23498	SlogP: 3.2039	Reactive groups: 0

Topological Properties
Globularity: 0.0489605	Sterimol/B1: 2.70422	Sterimol/B2: 4.28624	Sterimol/B3: 4.52714
Sterimol/B4: 4.57362	Sterimol/L: 19.4143

Surface and Volume Properties
Accessible surface: 599.509	Positive charged surface: 366.195	Negative charged surface: 233.315	Volume: 306.125
Hydrophobic surface: 425.075	Hydrophilic surface: 174.434

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00868693
CHEMDIV-ZINC01808021