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MMsINC code: MMs01993005

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(CC(=O)NC(CC(C)C)C(O)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H21NO4/c1-12(2)9-16(18(21)22)19-17(20)11-23-15-8-7-13-5-3-4-6-14(13)10-15/h3-8,10,12,16H,9,11H2,1-2H3,(H,19,20)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6245 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -5.04097	SlogP: 2.8341	Reactive groups: 0

Topological Properties
Globularity: 0.0593157	Sterimol/B1: 2.14098	Sterimol/B2: 3.82642	Sterimol/B3: 5.49781
Sterimol/B4: 5.83842	Sterimol/L: 17.9692

Surface and Volume Properties
Accessible surface: 589.233	Positive charged surface: 350.539	Negative charged surface: 228.792	Volume: 310.375
Hydrophobic surface: 416.307	Hydrophilic surface: 172.926

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01993006
IFLAB-ZINC02679894