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MMsINC code: MMs02890211

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(CC1N(CCCC1)C)C(=O)C(O)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25NO3/c1-22-15-9-8-14-19(22)16-25-20(23)21(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-7,10-13,19,24H,8-9,14-16H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.275 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -3.98401	SlogP: 3.2615	Reactive groups: 0

Topological Properties
Globularity: 0.133987	Sterimol/B1: 2.36027	Sterimol/B2: 3.69241	Sterimol/B3: 4.01813
Sterimol/B4: 9.07445	Sterimol/L: 14.9062

Surface and Volume Properties
Accessible surface: 608.695	Positive charged surface: 413.772	Negative charged surface: 194.923	Volume: 343.5
Hydrophobic surface: 568.636	Hydrophilic surface: 40.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02890212
PUBCHEM-ZINC02506017