MMsINC Database Search


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MMsINC code: MMs02279988

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1c2c(OC1)cc1NC(=CC(=O)c1c2)c1cc(OCC)ccc1

InChI:

InChI=1/C18H15NO4/c1-2-21-12-5-3-4-11(6-12)14-8-16(20)13-7-17-18(23-10-22-17)9-15(13)19-14/h3-9H,2,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2517 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.30705	SlogP: 3.4633	Reactive groups: 1

Topological Properties
Globularity: 0.00662897	Sterimol/B1: 2.40303	Sterimol/B2: 2.73232	Sterimol/B3: 3.83546
Sterimol/B4: 6.05978	Sterimol/L: 19.005

Surface and Volume Properties
Accessible surface: 541.327	Positive charged surface: 336.655	Negative charged surface: 204.673	Volume: 282.625
Hydrophobic surface: 404.628	Hydrophilic surface: 136.699

Pharmacophoric Properties
Hydrogen bond donors: 1	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.