MMsINC Database Search


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MMsINC code: MMs00141257

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O1CCN(CC1)C(Oc1ccc(OC(=O)c2ccccc2)cc1)=O

InChI:

InChI=1/C18H17NO5/c20-17(14-4-2-1-3-5-14)23-15-6-8-16(9-7-15)24-18(21)19-10-12-22-13-11-19/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8972 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.87181	SlogP: 2.7368	Reactive groups: 0

Topological Properties
Globularity: 0.0371489	Sterimol/B1: 3.35093	Sterimol/B2: 3.50614	Sterimol/B3: 3.95582
Sterimol/B4: 4.00002	Sterimol/L: 19.4362

Surface and Volume Properties
Accessible surface: 592.308	Positive charged surface: 388.12	Negative charged surface: 204.188	Volume: 303.75
Hydrophobic surface: 518.289	Hydrophilic surface: 74.019

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.