MMsINC Database Search


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MMsINC code: MMs01481068

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)c1cc(n(c1C)C1CC1)C)=O

InChI:

InChI=1/C18H19NO4/c1-11-9-16(12(2)19(11)14-5-6-14)17(21)10-23-18(22)13-3-7-15(20)8-4-13/h3-4,7-9,14,20H,5-6,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0636 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.0203	SlogP: 3.28064	Reactive groups: 0

Topological Properties
Globularity: 0.0152085	Sterimol/B1: 2.34165	Sterimol/B2: 2.68772	Sterimol/B3: 3.32976
Sterimol/B4: 6.67259	Sterimol/L: 18.8375

Surface and Volume Properties
Accessible surface: 584.542	Positive charged surface: 356.149	Negative charged surface: 228.394	Volume: 307.625
Hydrophobic surface: 428.658	Hydrophilic surface: 155.884

Pharmacophoric Properties
Hydrogen bond donors: 1	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.