MMsINC Database Search


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MMsINC code: MMs01359570

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

Oc1c2c(cccc2)c(O)cc1C(OCC(=O)N1CCCCC1)=O

InChI:

InChI=1/C18H19NO5/c20-15-10-14(17(22)13-7-3-2-6-12(13)15)18(23)24-11-16(21)19-8-4-1-5-9-19/h2-3,6-7,10,20,22H,1,4-5,8-9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3133 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -3.74132	SlogP: 2.4203	Reactive groups: 0

Topological Properties
Globularity: 0.0176245	Sterimol/B1: 2.9408	Sterimol/B2: 3.2302	Sterimol/B3: 4.36394
Sterimol/B4: 4.65035	Sterimol/L: 18.3769

Surface and Volume Properties
Accessible surface: 578.376	Positive charged surface: 379.976	Negative charged surface: 187.328	Volume: 305.75
Hydrophobic surface: 429.229	Hydrophilic surface: 149.147

Pharmacophoric Properties
Hydrogen bond donors: 2	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.