MMsINC Database Search


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MMsINC code: MMs01791205

Type: Neutral
Formula: C₂₄H₂₅NO₅

SMILES:

O1c2c(ccc3OCN(Cc23)c2ccc(cc2)C(OCCCC)=O)C(C)=C(C)C1=O

InChI:

InChI=1/C24H25NO5/c1-4-5-12-28-24(27)17-6-8-18(9-7-17)25-13-20-21(29-14-25)11-10-19-15(2)16(3)23(26)30-22(19)20/h6-11H,4-5,12-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.773 kcal/mol

Physical Properties
Molecular Weight: 407.466 g/mol	logS: -6.14431	SlogP: 4.9788	Reactive groups: 0

Topological Properties
Globularity: 0.0118259	Sterimol/B1: 2.60064	Sterimol/B2: 3.20874	Sterimol/B3: 3.23246
Sterimol/B4: 8.13028	Sterimol/L: 21.3524

Surface and Volume Properties
Accessible surface: 701.288	Positive charged surface: 450.454	Negative charged surface: 250.834	Volume: 388.75
Hydrophobic surface: 559.516	Hydrophilic surface: 141.772

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.