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MMsINC code: MMs00540483

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1c2cc(ccc2OC1)C(NC(=O)c1ccc(cc1)C)CC(O)=O

InChI:

InChI=1/C18H17NO5/c1-11-2-4-12(5-3-11)18(22)19-14(9-17(20)21)13-6-7-15-16(8-13)24-10-23-15/h2-8,14H,9-10H2,1H3,(H,19,22)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.931 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.60569	SlogP: 2.76502	Reactive groups: 0

Topological Properties
Globularity: 0.100889	Sterimol/B1: 3.63402	Sterimol/B2: 3.69113	Sterimol/B3: 4.29597
Sterimol/B4: 8.55878	Sterimol/L: 16.1189

Surface and Volume Properties
Accessible surface: 571.184	Positive charged surface: 348.134	Negative charged surface: 223.05	Volume: 302.125
Hydrophobic surface: 397.522	Hydrophilic surface: 173.662

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00540484
CHEMBLOCK-ZINC03856196