MMsINC Database Search


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MMsINC code: MMs01834545

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

o1cccc1C(Oc1cc2c([nH]c(C)c2C(OC(C)C)=O)cc1)=O

InChI:

InChI=1/C18H17NO5/c1-10(2)23-18(21)16-11(3)19-14-7-6-12(9-13(14)16)24-17(20)15-5-4-8-22-15/h4-10,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0999 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.88995	SlogP: 3.85372	Reactive groups: 0

Topological Properties
Globularity: 0.0580422	Sterimol/B1: 2.99374	Sterimol/B2: 3.93392	Sterimol/B3: 4.05207
Sterimol/B4: 8.1	Sterimol/L: 15.4884

Surface and Volume Properties
Accessible surface: 599.147	Positive charged surface: 325.049	Negative charged surface: 268.231	Volume: 307.625
Hydrophobic surface: 451.763	Hydrophilic surface: 147.384

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.