MMsINC Database Search


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MMsINC code: MMs01958779

Type: Neutral
Formula: C₁₈H₁₉NO₆

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OCC(=O)NCc1occc1)c2

InChI:

InChI=1/C18H19NO6/c1-18(2)8-14(21)17-13(20)6-12(7-15(17)25-18)24-10-16(22)19-9-11-4-3-5-23-11/h3-7,20H,8-10H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4179 kcal/mol

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -3.80582	SlogP: 2.6906	Reactive groups: 0

Topological Properties
Globularity: 0.0297516	Sterimol/B1: 2.52465	Sterimol/B2: 2.91107	Sterimol/B3: 3.8674
Sterimol/B4: 6.32489	Sterimol/L: 19.5211

Surface and Volume Properties
Accessible surface: 605.633	Positive charged surface: 366.865	Negative charged surface: 238.768	Volume: 316.75
Hydrophobic surface: 410.527	Hydrophilic surface: 195.106

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.