MMsINC Database Search


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MMsINC code: MMs01876906

Type: Neutral
Formula: C₂₃H₂₇NO₆

SMILES:

O(C)c1cc(OC)ccc1\C=C\C(=O)c1cc(OC)c(OC)cc1CCNC(=O)C

InChI:

InChI=1/C23H27NO6/c1-15(25)24-11-10-17-12-22(29-4)23(30-5)14-19(17)20(26)9-7-16-6-8-18(27-2)13-21(16)28-3/h6-9,12-14H,10-11H2,1-5H3,(H,24,25)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.257 kcal/mol

Physical Properties
Molecular Weight: 413.47 g/mol	logS: -4.37999	SlogP: 3.29567	Reactive groups: 1

Topological Properties
Globularity: 0.0348146	Sterimol/B1: 2.15018	Sterimol/B2: 3.14679	Sterimol/B3: 3.99118
Sterimol/B4: 12.7139	Sterimol/L: 17.9825

Surface and Volume Properties
Accessible surface: 735.279	Positive charged surface: 549.893	Negative charged surface: 185.386	Volume: 401.375
Hydrophobic surface: 631.442	Hydrophilic surface: 103.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.