MMsINC Database Search


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MMsINC code: MMs03355223

Type: Neutral
Formula: C₂₁H₁₉NO₄

SMILES:

o1cccc1\C=C\C(OCC(=O)c1cc(n(c1C)-c1ccccc1)C)=O

InChI:

InChI=1/C21H19NO4/c1-15-13-19(16(2)22(15)17-7-4-3-5-8-17)20(23)14-26-21(24)11-10-18-9-6-12-25-18/h3-13H,14H2,1-2H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1157 kcal/mol

Physical Properties
Molecular Weight: 349.386 g/mol	logS: -4.91112	SlogP: 4.12644	Reactive groups: 0

Topological Properties
Globularity: 0.0171995	Sterimol/B1: 2.2431	Sterimol/B2: 3.02028	Sterimol/B3: 3.67413
Sterimol/B4: 6.80854	Sterimol/L: 22.0346

Surface and Volume Properties
Accessible surface: 641.757	Positive charged surface: 344.513	Negative charged surface: 297.243	Volume: 342.625
Hydrophobic surface: 555.741	Hydrophilic surface: 86.016

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.