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MMsINC code: MMs03494122

Type: Neutral
Formula: C₂₇H₂₉NO₃

SMILES:

O(CCN1CCCC1)c1ccc(cc1)CC(=O)c1ccccc1-c1ccc(OC)cc1

InChI:

InChI=1/C27H29NO3/c1-30-23-14-10-22(11-15-23)25-6-2-3-7-26(25)27(29)20-21-8-12-24(13-9-21)31-19-18-28-16-4-5-17-28/h2-3,6-15H,4-5,16-20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.2 kcal/mol

Physical Properties
Molecular Weight: 415.533 g/mol	logS: -6.49657	SlogP: 5.26217	Reactive groups: 0

Topological Properties
Globularity: 0.0410371	Sterimol/B1: 2.54022	Sterimol/B2: 2.99379	Sterimol/B3: 4.45951
Sterimol/B4: 11.2427	Sterimol/L: 20.1697

Surface and Volume Properties
Accessible surface: 758.739	Positive charged surface: 544.782	Negative charged surface: 211.895	Volume: 425.875
Hydrophobic surface: 734.216	Hydrophilic surface: 24.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03494123
PUBCHEM-ZINC06018478