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MMsINC code: MMs02616735

Type: Neutral
Formula: C₁₉H₂₃NO₄

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1cc2c(cc1)cccc2)CC(O)=O

InChI:

InChI=1/C19H23NO4/c1-19(2,3)24-18(23)20-16(12-17(21)22)11-13-8-9-14-6-4-5-7-15(14)10-13/h4-10,16H,11-12H2,1-3H3,(H,20,23)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7189 kcal/mol

Physical Properties
Molecular Weight: 329.396 g/mol	logS: -4.40657	SlogP: 3.75027	Reactive groups: 0

Topological Properties
Globularity: 0.169805	Sterimol/B1: 3.04936	Sterimol/B2: 3.92706	Sterimol/B3: 4.75713
Sterimol/B4: 7.67214	Sterimol/L: 15.1055

Surface and Volume Properties
Accessible surface: 558.155	Positive charged surface: 358.03	Negative charged surface: 195.222	Volume: 324.625
Hydrophobic surface: 403.291	Hydrophilic surface: 154.864

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02616736
PEPTECH-ZINC02572730