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MMsINC code: MMs02036937

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O=C1N(C(CC(C)C)C(O)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C18H17NO4/c1-10(2)9-14(18(22)23)19-16(20)12-7-3-5-11-6-4-8-13(15(11)12)17(19)21/h3-8,10,14H,9H2,1-2H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9589 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -5.36787	SlogP: 2.9351	Reactive groups: 0

Topological Properties
Globularity: 0.21997	Sterimol/B1: 2.96876	Sterimol/B2: 4.08203	Sterimol/B3: 5.16007
Sterimol/B4: 6.51853	Sterimol/L: 12.7081

Surface and Volume Properties
Accessible surface: 516.278	Positive charged surface: 284.777	Negative charged surface: 220.681	Volume: 288.875
Hydrophobic surface: 357.797	Hydrophilic surface: 158.481

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02036938
IFLAB-ZINC04294110