MMsINC Database Search


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MMsINC code: MMs01455190

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

Oc1c(cccc1C)C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C18H17NO5/c1-11-5-3-8-15(17(11)22)18(23)24-10-16(21)19-14-7-4-6-13(9-14)12(2)20/h3-9,22H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.314 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.87383	SlogP: 2.69872	Reactive groups: 0

Topological Properties
Globularity: 0.0166126	Sterimol/B1: 2.76537	Sterimol/B2: 2.9382	Sterimol/B3: 4.64865
Sterimol/B4: 4.81126	Sterimol/L: 18.2975

Surface and Volume Properties
Accessible surface: 602.619	Positive charged surface: 355.934	Negative charged surface: 246.685	Volume: 305.75
Hydrophobic surface: 444.919	Hydrophilic surface: 157.7

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.