MMsINC Database Search


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MMsINC code: MMs01440951

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)CC(OCC(=O)Nc1cc(ccc1)C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1014 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.34881	SlogP: 2.72799	Reactive groups: 1

Topological Properties
Globularity: 0.0216553	Sterimol/B1: 2.44912	Sterimol/B2: 3.3544	Sterimol/B3: 3.44097
Sterimol/B4: 5.80356	Sterimol/L: 20.968

Surface and Volume Properties
Accessible surface: 602.902	Positive charged surface: 401.895	Negative charged surface: 201.007	Volume: 307.75
Hydrophobic surface: 508.756	Hydrophilic surface: 94.146

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.