MMsINC Database Search


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MMsINC code: MMs01526154

Type: Neutral
Formula: C₁₇H₁₁NO₄

SMILES:

o1c2c(cc1C(Oc1ccc(cc1OC)C#N)=O)cccc2

InChI:

InChI=1/C17H11NO4/c1-20-15-8-11(10-18)6-7-14(15)22-17(19)16-9-12-4-2-3-5-13(12)21-16/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0091 kcal/mol

Physical Properties
Molecular Weight: 293.278 g/mol	logS: -5.4985	SlogP: 3.53228	Reactive groups: 0

Topological Properties
Globularity: 0.0627733	Sterimol/B1: 2.35985	Sterimol/B2: 3.88206	Sterimol/B3: 4.07505
Sterimol/B4: 7.24499	Sterimol/L: 17.8373

Surface and Volume Properties
Accessible surface: 541.034	Positive charged surface: 308.26	Negative charged surface: 227.186	Volume: 270.75
Hydrophobic surface: 411.309	Hydrophilic surface: 129.725

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.