MMsINC Database Search


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MMsINC code: MMs00807300

Type: Neutral
Formula: C₂₄H₂₇NO₆

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(OC)=O)C(OC)=O)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C24H27NO6/c1-29-23(27)18-12-19(24(28)30-2)14-20(13-18)25-22(26)15-31-21-10-8-17(9-11-21)16-6-4-3-5-7-16/h8-14,16H,3-7,15H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.668 kcal/mol

Physical Properties
Molecular Weight: 425.481 g/mol	logS: -7.14313	SlogP: 4.325	Reactive groups: 0

Topological Properties
Globularity: 0.0188148	Sterimol/B1: 2.00614	Sterimol/B2: 3.56845	Sterimol/B3: 3.65554
Sterimol/B4: 9.52667	Sterimol/L: 23.0985

Surface and Volume Properties
Accessible surface: 759.345	Positive charged surface: 547.258	Negative charged surface: 212.087	Volume: 412.375
Hydrophobic surface: 624.677	Hydrophilic surface: 134.668

Pharmacophoric Properties
Hydrogen bond donors: 1	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.