MMsINC Database Search


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MMsINC code: MMs00755856

Type: Neutral
Formula: C₂₇H₂₅NO₆

SMILES:

O(C(=O)CN(CC(OCC(=O)c1ccccc1)=O)c1cc(ccc1)C)CC(=O)c1ccccc1

InChI:

InChI=1/C27H25NO6/c1-20-9-8-14-23(15-20)28(16-26(31)33-18-24(29)21-10-4-2-5-11-21)17-27(32)34-19-25(30)22-12-6-3-7-13-22/h2-15H,16-19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.872 kcal/mol

Physical Properties
Molecular Weight: 459.498 g/mol	logS: -6.80105	SlogP: 3.65362	Reactive groups: 1

Topological Properties
Globularity: 0.0484985	Sterimol/B1: 2.47	Sterimol/B2: 2.85843	Sterimol/B3: 5.03338
Sterimol/B4: 10.5148	Sterimol/L: 23.3989

Surface and Volume Properties
Accessible surface: 810.362	Positive charged surface: 451.359	Negative charged surface: 359.003	Volume: 442.625
Hydrophobic surface: 668.279	Hydrophilic surface: 142.083

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: 0

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Ions/Tautomers related molecules: no related molecules available.