MMsINC Database Search


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MMsINC code: MMs01422159

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

Oc1cc(O)ccc1C(OCC(=O)Nc1cc2CCCc2cc1)=O

InChI:

InChI=1/C18H17NO5/c20-14-6-7-15(16(21)9-14)18(23)24-10-17(22)19-13-5-4-11-2-1-3-12(11)8-13/h4-9,20-21H,1-3,10H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.426 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -4.40016	SlogP: 2.38194	Reactive groups: 0

Topological Properties
Globularity: 0.0173887	Sterimol/B1: 2.13023	Sterimol/B2: 3.79679	Sterimol/B3: 4.26726
Sterimol/B4: 4.73029	Sterimol/L: 19.2771

Surface and Volume Properties
Accessible surface: 591.364	Positive charged surface: 383.582	Negative charged surface: 207.782	Volume: 301.25
Hydrophobic surface: 419.844	Hydrophilic surface: 171.52

Pharmacophoric Properties
Hydrogen bond donors: 3	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.