MMsINC Database Search


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MMsINC code: MMs01452019

Type: Neutral
Formula: C₂₃H₂₉NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)CC(OCC(=O)N(Cc1ccccc1)C(C)C)=O

InChI:

InChI=1/C23H29NO6/c1-16(2)24(14-17-9-7-6-8-10-17)21(25)15-30-22(26)13-18-11-19(27-3)23(29-5)20(12-18)28-4/h6-12,16H,13-15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.04 kcal/mol

Physical Properties
Molecular Weight: 415.486 g/mol	logS: -4.46812	SlogP: 3.50167	Reactive groups: 1

Topological Properties
Globularity: 0.0717277	Sterimol/B1: 2.55197	Sterimol/B2: 4.98455	Sterimol/B3: 6.25219
Sterimol/B4: 6.26605	Sterimol/L: 19.927

Surface and Volume Properties
Accessible surface: 735.681	Positive charged surface: 553.616	Negative charged surface: 182.065	Volume: 407.875
Hydrophobic surface: 614.947	Hydrophilic surface: 120.734

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: no related molecules available.