MMsINC Database Search


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MMsINC code: MMs02844600

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CCCN1CCCC1

InChI:

InChI=1/C21H25NO3/c23-20(25-17-9-16-22-14-7-8-15-22)21(24,18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-6,10-13,24H,7-9,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.773 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -3.98401	SlogP: 3.2631	Reactive groups: 0

Topological Properties
Globularity: 0.0727525	Sterimol/B1: 2.51203	Sterimol/B2: 3.5407	Sterimol/B3: 4.18794
Sterimol/B4: 8.67909	Sterimol/L: 17.5642

Surface and Volume Properties
Accessible surface: 645.412	Positive charged surface: 438.13	Negative charged surface: 207.282	Volume: 345
Hydrophobic surface: 594.925	Hydrophilic surface: 50.487

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02844601
PUBCHEM-ZINC02002864