MMsINC Database Search


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MMsINC code: MMs03553408

Type: Neutral
Formula: C₂₅H₁₉NO₄

SMILES:

O(C(=O)\C=C/c1ccccc1)c1ccc(cc1)CCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C25H19NO4/c27-23(15-12-18-6-2-1-3-7-18)30-20-13-10-19(11-14-20)16-17-26-24(28)21-8-4-5-9-22(21)25(26)29/h1-15H,16-17H2/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.34 kcal/mol

Physical Properties
Molecular Weight: 397.43 g/mol	logS: -6.38398	SlogP: 4.14407	Reactive groups: 0

Topological Properties
Globularity: 0.0258977	Sterimol/B1: 2.51991	Sterimol/B2: 3.34909	Sterimol/B3: 3.95425
Sterimol/B4: 8.61422	Sterimol/L: 20.0892

Surface and Volume Properties
Accessible surface: 675.706	Positive charged surface: 371.93	Negative charged surface: 303.776	Volume: 379.625
Hydrophobic surface: 581.829	Hydrophilic surface: 93.877

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.