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MMsINC code: MMs01287428

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C16H17NO4/c1-10(18)11-6-8-12(9-7-11)17-15(19)13-4-2-3-5-14(13)16(20)21/h2-3,6-9,13-14H,4-5H2,1H3,(H,17,19)(H,20,21)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0878 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -1.82654	SlogP: 2.4947	Reactive groups: 0

Topological Properties
Globularity: 0.135381	Sterimol/B1: 3.2769	Sterimol/B2: 3.78737	Sterimol/B3: 4.83682
Sterimol/B4: 5.33819	Sterimol/L: 14.0161

Surface and Volume Properties
Accessible surface: 504.387	Positive charged surface: 312.819	Negative charged surface: 191.567	Volume: 268.375
Hydrophobic surface: 344.116	Hydrophilic surface: 160.271

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01287429
ENAMINE-ZINC02767243