MMsINC Database Search


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MMsINC code: MMs01444232

Type: Neutral
Formula: C₂₄H₁₉NO₅

SMILES:

O1c2c(cc3CCCc3c2)C(=CC1=O)COC(=O)c1nc(oc1C)-c1ccccc1

InChI:

InChI=1/C24H19NO5/c1-14-22(25-23(29-14)15-6-3-2-4-7-15)24(27)28-13-18-12-21(26)30-20-11-17-9-5-8-16(17)10-19(18)20/h2-4,6-7,10-12H,5,8-9,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.548 kcal/mol

Physical Properties
Molecular Weight: 401.418 g/mol	logS: -8.28418	SlogP: 4.29806	Reactive groups: 0

Topological Properties
Globularity: 0.0062715	Sterimol/B1: 2.02966	Sterimol/B2: 2.56359	Sterimol/B3: 2.92544
Sterimol/B4: 9.77766	Sterimol/L: 20.6674

Surface and Volume Properties
Accessible surface: 688.4	Positive charged surface: 402.55	Negative charged surface: 285.85	Volume: 372.875
Hydrophobic surface: 564.46	Hydrophilic surface: 123.94

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.