MMsINC Database Search


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MMsINC code: MMs01382031

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)Nc1cc(ccc1C)C)=O

InChI:

InChI=1/C18H19NO4/c1-11-7-8-12(2)15(9-11)19-16(20)10-23-18(22)14-6-4-5-13(3)17(14)21/h4-9,21H,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.038 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.19595	SlogP: 3.11296	Reactive groups: 0

Topological Properties
Globularity: 0.0162035	Sterimol/B1: 2.02519	Sterimol/B2: 2.24427	Sterimol/B3: 3.25852
Sterimol/B4: 7.71558	Sterimol/L: 17.9366

Surface and Volume Properties
Accessible surface: 587.208	Positive charged surface: 365.502	Negative charged surface: 221.706	Volume: 305.625
Hydrophobic surface: 484.954	Hydrophilic surface: 102.254

Pharmacophoric Properties
Hydrogen bond donors: 2	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.