MMsINC Database Search


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MMsINC code: MMs01430662

Type: Neutral
Formula: C₁₇H₂₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)CO)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C17H23NO4/c1-12-4-2-3-5-15(12)18-16(20)11-22-17(21)14-8-6-13(10-19)7-9-14/h6-9,12,15,19H,2-5,10-11H2,1H3,(H,18,20)/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0493 kcal/mol

Physical Properties
Molecular Weight: 305.374 g/mol	logS: -3.38311	SlogP: 2.297	Reactive groups: 0

Topological Properties
Globularity: 0.0562774	Sterimol/B1: 2.26328	Sterimol/B2: 2.46509	Sterimol/B3: 5.41597
Sterimol/B4: 5.48372	Sterimol/L: 18.0682

Surface and Volume Properties
Accessible surface: 580.322	Positive charged surface: 399.452	Negative charged surface: 180.869	Volume: 302
Hydrophobic surface: 428.399	Hydrophilic surface: 151.923

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.