MMsINC Database Search


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MMsINC code: MMs00735281

Type: Neutral
Formula: C₂₄H₂₅NO₅

SMILES:

O1C=C(Oc2ccccc2)C(=O)c2c1c(C)c(OCC(=O)N1CCCCCC1)cc2

InChI:

InChI=1/C24H25NO5/c1-17-20(28-16-22(26)25-13-7-2-3-8-14-25)12-11-19-23(27)21(15-29-24(17)19)30-18-9-5-4-6-10-18/h4-6,9-12,15H,2-3,7-8,13-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.895 kcal/mol

Physical Properties
Molecular Weight: 407.466 g/mol	logS: -5.53388	SlogP: 4.27192	Reactive groups: 1

Topological Properties
Globularity: 0.043604	Sterimol/B1: 2.35135	Sterimol/B2: 2.90486	Sterimol/B3: 4.68824
Sterimol/B4: 7.77369	Sterimol/L: 20.6813

Surface and Volume Properties
Accessible surface: 688.363	Positive charged surface: 436.84	Negative charged surface: 251.522	Volume: 387.25
Hydrophobic surface: 624.38	Hydrophilic surface: 63.983

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.