MMsINC Database Search


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MMsINC code: MMs01712872

Type: Neutral
Formula: C₂₁H₁₅NO₄

SMILES:

O1c2c(cc3CCCc3c2)C(=CC1=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H15NO4/c23-19-10-14(17-8-12-4-3-5-13(12)9-18(17)26-19)11-22-20(24)15-6-1-2-7-16(15)21(22)25/h1-2,6-10H,3-5,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3687 kcal/mol

Physical Properties
Molecular Weight: 345.354 g/mol	logS: -6.4858	SlogP: 2.77384	Reactive groups: 0

Topological Properties
Globularity: 0.105597	Sterimol/B1: 2.47309	Sterimol/B2: 2.56499	Sterimol/B3: 4.71307
Sterimol/B4: 9.17742	Sterimol/L: 14.8087

Surface and Volume Properties
Accessible surface: 561.417	Positive charged surface: 327.159	Negative charged surface: 234.258	Volume: 313.25
Hydrophobic surface: 430.496	Hydrophilic surface: 130.921

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.