MMsINC Database Search


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MMsINC code: MMs01482972

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)Nc1ccc(cc1)C(C)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6932 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.90545	SlogP: 3.3111	Reactive groups: 0

Topological Properties
Globularity: 0.0211718	Sterimol/B1: 2.5026	Sterimol/B2: 4.07271	Sterimol/B3: 4.15412
Sterimol/B4: 4.6144	Sterimol/L: 19.866

Surface and Volume Properties
Accessible surface: 595.821	Positive charged surface: 370.119	Negative charged surface: 225.702	Volume: 303.375
Hydrophobic surface: 418.348	Hydrophilic surface: 177.473

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.