MMsINC Database Search


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MMsINC code: MMs02642489

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O(Cc1ccncc1)c1ccc(cc1OC)C=O

InChI:

InChI=1/C14H13NO3/c1-17-14-8-12(9-16)2-3-13(14)18-10-11-4-6-15-7-5-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8006 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -2.00151	SlogP: 2.7481	Reactive groups: 1

Topological Properties
Globularity: 0.0734444	Sterimol/B1: 2.48484	Sterimol/B2: 3.62129	Sterimol/B3: 3.62372
Sterimol/B4: 7.48973	Sterimol/L: 14.417

Surface and Volume Properties
Accessible surface: 483.56	Positive charged surface: 346.946	Negative charged surface: 136.613	Volume: 237.75
Hydrophobic surface: 389.559	Hydrophilic surface: 94.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.