MMsINC Database Search


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MMsINC code: MMs02604692

Type: Neutral
Formula: C₂₁H₁₅NO₄

SMILES:

O1c2c(cccc2)C(=O)c2cc(C(OCC)=O)c(nc12)-c1ccccc1

InChI:

InChI=1/C21H15NO4/c1-2-25-21(24)15-12-16-19(23)14-10-6-7-11-17(14)26-20(16)22-18(15)13-8-4-3-5-9-13/h3-12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.02 kcal/mol

Physical Properties
Molecular Weight: 345.354 g/mol	logS: -6.16388	SlogP: 4.262	Reactive groups: 0

Topological Properties
Globularity: 0.0303838	Sterimol/B1: 1.969	Sterimol/B2: 2.86916	Sterimol/B3: 3.37987
Sterimol/B4: 10.372	Sterimol/L: 15.1812

Surface and Volume Properties
Accessible surface: 598.162	Positive charged surface: 357.765	Negative charged surface: 238.164	Volume: 320.875
Hydrophobic surface: 492.248	Hydrophilic surface: 105.914

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.