MMsINC Database Search


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MMsINC code: MMs00976750

Type: Neutral
Formula: C₂₄H₁₉NO₅

SMILES:

O1C(C(=O)Nc2ccc(OC)cc2OC)=C(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C24H19NO5/c1-28-16-12-13-19(20(14-16)29-2)25-23(26)22-21(15-8-4-3-5-9-15)17-10-6-7-11-18(17)24(27)30-22/h3-14H,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.039 kcal/mol

Physical Properties
Molecular Weight: 401.418 g/mol	logS: -6.65527	SlogP: 4.08959	Reactive groups: 0

Topological Properties
Globularity: 0.0529691	Sterimol/B1: 2.57424	Sterimol/B2: 4.59405	Sterimol/B3: 4.86065
Sterimol/B4: 8.11835	Sterimol/L: 17.7074

Surface and Volume Properties
Accessible surface: 662.692	Positive charged surface: 439.164	Negative charged surface: 223.527	Volume: 375.125
Hydrophobic surface: 569.576	Hydrophilic surface: 93.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.