MMsINC Database Search


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MMsINC code: MMs01178202

Type: Neutral
Formula: C₂₄H₂₇NO₅

SMILES:

O1c2c(OC1)cccc2CN(C(=O)c1ccccc1C(OC)=O)CC1CCCCC1

InChI:

InChI=1/C24H27NO5/c1-28-24(27)20-12-6-5-11-19(20)23(26)25(14-17-8-3-2-4-9-17)15-18-10-7-13-21-22(18)30-16-29-21/h5-7,10-13,17H,2-4,8-9,14-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.84 kcal/mol

Physical Properties
Molecular Weight: 409.482 g/mol	logS: -5.70412	SlogP: 4.691	Reactive groups: 0

Topological Properties
Globularity: 0.321469	Sterimol/B1: 2.12049	Sterimol/B2: 2.48047	Sterimol/B3: 7.8052
Sterimol/B4: 8.52797	Sterimol/L: 15.1233

Surface and Volume Properties
Accessible surface: 649.91	Positive charged surface: 463.77	Negative charged surface: 186.14	Volume: 396.75
Hydrophobic surface: 570.792	Hydrophilic surface: 79.118

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.