MMsINC Database Search


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MMsINC code: MMs01553876

Type: Neutral
Formula: C₂₅H₂₉NO₅

SMILES:

O(C(=O)C)c1ccc(cc1)-c1ccc(cc1)C(OC(C(=O)N1C(CCCC1C)C)C)=O

InChI:

InChI=1/C25H29NO5/c1-16-6-5-7-17(2)26(16)24(28)18(3)30-25(29)22-10-8-20(9-11-22)21-12-14-23(15-13-21)31-19(4)27/h8-18H,5-7H2,1-4H3/t16-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=246.151 kcal/mol

Physical Properties
Molecular Weight: 423.509 g/mol	logS: -6.34887	SlogP: 4.6137	Reactive groups: 0

Topological Properties
Globularity: 0.0230313	Sterimol/B1: 2.39777	Sterimol/B2: 3.70459	Sterimol/B3: 3.89098
Sterimol/B4: 7.55466	Sterimol/L: 23.0548

Surface and Volume Properties
Accessible surface: 732.898	Positive charged surface: 435.883	Negative charged surface: 285.49	Volume: 412
Hydrophobic surface: 596.947	Hydrophilic surface: 135.951

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.