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MMsINC code: MMs01530351

Type: Ionized
Formula: C₁₈H₂₀NO₄-

SMILES:

OC=1CC(CC(=O)C=1\C=N\C(Cc1ccccc1)C(=O)[O-])(C)C

InChI:

InChI=1/C18H21NO4/c1-18(2)9-15(20)13(16(21)10-18)11-19-14(17(22)23)8-12-6-4-3-5-7-12/h3-7,11,14,20H,8-10H2,1-2H3,(H,22,23)/p-1/b19-11-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.76259e+08 kcal/mol

Physical Properties
Molecular Weight: 314.361 g/mol	logS: -3.46925	SlogP: 1.61957	Reactive groups: 1

Topological Properties
Globularity: 0.15039	Sterimol/B1: 3.26477	Sterimol/B2: 3.67647	Sterimol/B3: 4.16471
Sterimol/B4: 7.50188	Sterimol/L: 13.882

Surface and Volume Properties
Accessible surface: 519.046	Positive charged surface: 304.864	Negative charged surface: 214.182	Volume: 307
Hydrophobic surface: 363.898	Hydrophilic surface: 155.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01530346
ENAMINE-ZINC03984491