MMsINC Database Search


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MMsINC code: MMs03258088

Type: Neutral
Formula: C₂₅H₂₉NO₄

SMILES:

O1c2c(cc(C(C)C)c(c2)C)C(=CC1=O)COC(=O)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C25H29NO4/c1-6-26(7-2)20-10-8-18(9-11-20)25(28)29-15-19-13-24(27)30-23-12-17(5)21(16(3)4)14-22(19)23/h8-14,16H,6-7,15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.797 kcal/mol

Physical Properties
Molecular Weight: 407.51 g/mol	logS: -7.51677	SlogP: 5.12402	Reactive groups: 0

Topological Properties
Globularity: 0.0235239	Sterimol/B1: 2.50558	Sterimol/B2: 4.31118	Sterimol/B3: 4.66735
Sterimol/B4: 6.78212	Sterimol/L: 19.7572

Surface and Volume Properties
Accessible surface: 718.769	Positive charged surface: 448.912	Negative charged surface: 269.857	Volume: 415.625
Hydrophobic surface: 514.939	Hydrophilic surface: 203.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.