MMsINC Database Search


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MMsINC code: MMs01299199

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

o1c2c(cc(OC(=O)c3cccnc3)cc2)c(C(OCC)=O)c1C

InChI:

InChI=1/C18H15NO5/c1-3-22-18(21)16-11(2)23-15-7-6-13(9-14(15)16)24-17(20)12-5-4-8-19-10-12/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.795 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.70846	SlogP: 3.53212	Reactive groups: 0

Topological Properties
Globularity: 0.0671646	Sterimol/B1: 2.4806	Sterimol/B2: 2.50311	Sterimol/B3: 4.7591
Sterimol/B4: 9.64467	Sterimol/L: 15.9541

Surface and Volume Properties
Accessible surface: 596.645	Positive charged surface: 370.283	Negative charged surface: 220.578	Volume: 300
Hydrophobic surface: 482.717	Hydrophilic surface: 113.928

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.