MMsINC Database Search


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MMsINC code: MMs00716931

Type: Neutral
Formula: C₂₄H₂₅NO₅

SMILES:

O=C1N(C(CC(C)C)C(OCC(=O)c2cc(C)c(cc2)C)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C24H25NO5/c1-14(2)11-20(25-22(27)18-7-5-6-8-19(18)23(25)28)24(29)30-13-21(26)17-10-9-15(3)16(4)12-17/h5-10,12,14,20H,11,13H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0518 kcal/mol

Physical Properties
Molecular Weight: 407.466 g/mol	logS: -6.94941	SlogP: 3.74024	Reactive groups: 0

Topological Properties
Globularity: 0.0429264	Sterimol/B1: 3.69298	Sterimol/B2: 3.76794	Sterimol/B3: 4.39869
Sterimol/B4: 7.42151	Sterimol/L: 19.5563

Surface and Volume Properties
Accessible surface: 708.721	Positive charged surface: 405.802	Negative charged surface: 302.919	Volume: 393.25
Hydrophobic surface: 552.109	Hydrophilic surface: 156.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.