MMsINC Database Search


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MMsINC code: MMs00241350

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

O(C(C(=O)NC1CCCCC1)c1ccc(cc1)C)C(=O)C

InChI:

InChI=1/C17H23NO3/c1-12-8-10-14(11-9-12)16(21-13(2)19)17(20)18-15-6-4-3-5-7-15/h8-11,15-16H,3-7H2,1-2H3,(H,18,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6642 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -3.8916	SlogP: 3.14362	Reactive groups: 0

Topological Properties
Globularity: 0.091492	Sterimol/B1: 2.30201	Sterimol/B2: 3.28896	Sterimol/B3: 3.99973
Sterimol/B4: 10.3464	Sterimol/L: 14.6521

Surface and Volume Properties
Accessible surface: 572.635	Positive charged surface: 378.34	Negative charged surface: 194.295	Volume: 297.625
Hydrophobic surface: 512.567	Hydrophilic surface: 60.068

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.