MMsINC Database Search


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MMsINC code: MMs02887008

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O1c2cc(ccc2OC1)CC(C#N)C(OCC)=O

InChI:

InChI=1/C13H13NO4/c1-2-16-13(15)10(7-14)5-9-3-4-11-12(6-9)18-8-17-11/h3-4,6,10H,2,5,8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.93 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -2.24424	SlogP: 1.66065	Reactive groups: 0

Topological Properties
Globularity: 0.054509	Sterimol/B1: 2.43705	Sterimol/B2: 3.12861	Sterimol/B3: 4.32273
Sterimol/B4: 4.74027	Sterimol/L: 15.9612

Surface and Volume Properties
Accessible surface: 471.997	Positive charged surface: 305.707	Negative charged surface: 166.291	Volume: 230.625
Hydrophobic surface: 304.555	Hydrophilic surface: 167.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.