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MMsINC code: MMs01580411

Type: Neutral
Formula: C₁₇H₂₃NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)NC1CCCC(C)C1C)=O

InChI:

InChI=1/C17H23NO4/c1-11-4-3-5-15(12(11)2)18-16(20)10-22-17(21)13-6-8-14(19)9-7-13/h6-9,11-12,15,19H,3-5,10H2,1-2H3,(H,18,20)/t11-,12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1807 kcal/mol

Physical Properties
Molecular Weight: 305.374 g/mol	logS: -3.76536	SlogP: 2.4899	Reactive groups: 0

Topological Properties
Globularity: 0.0341495	Sterimol/B1: 2.3937	Sterimol/B2: 3.62267	Sterimol/B3: 4.58818
Sterimol/B4: 4.62552	Sterimol/L: 18.6351

Surface and Volume Properties
Accessible surface: 569.129	Positive charged surface: 379.233	Negative charged surface: 189.896	Volume: 298.875
Hydrophobic surface: 402.196	Hydrophilic surface: 166.933

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

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: no related molecules available.