MMsINC Database Search


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MMsINC code: MMs01719278

Type: Neutral
Formula: C₂₄H₂₉NO₆

SMILES:

O(C)c1cc2CCN(Cc2cc1OC)C(=O)COC(=O)c1ccc(OCC(C)C)cc1

InChI:

InChI=1/C24H29NO6/c1-16(2)14-30-20-7-5-17(6-8-20)24(27)31-15-23(26)25-10-9-18-11-21(28-3)22(29-4)12-19(18)13-25/h5-8,11-12,16H,9-10,13-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.994 kcal/mol

Physical Properties
Molecular Weight: 427.497 g/mol	logS: -4.66685	SlogP: 3.74667	Reactive groups: 0

Topological Properties
Globularity: 0.0326503	Sterimol/B1: 2.40284	Sterimol/B2: 4.86075	Sterimol/B3: 5.45797
Sterimol/B4: 5.73352	Sterimol/L: 23.2563

Surface and Volume Properties
Accessible surface: 765.828	Positive charged surface: 559.144	Negative charged surface: 206.683	Volume: 415.625
Hydrophobic surface: 628.343	Hydrophilic surface: 137.485

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.