MMsINC Database Search


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MMsINC code: MMs01410985

Type: Neutral
Formula: C₁₈H₁₉NO₅

SMILES:

O(C)c1cc(OC)ccc1C(OC(C(=O)Nc1ccccc1)C)=O

InChI:

InChI=1/C18H19NO5/c1-12(17(20)19-13-7-5-4-6-8-13)24-18(21)15-10-9-14(22-2)11-16(15)23-3/h4-12H,1-3H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.549 kcal/mol

Physical Properties
Molecular Weight: 329.352 g/mol	logS: -4.19101	SlogP: 2.8878	Reactive groups: 0

Topological Properties
Globularity: 0.0418865	Sterimol/B1: 2.26785	Sterimol/B2: 3.44168	Sterimol/B3: 5.173
Sterimol/B4: 7.10215	Sterimol/L: 17.8921

Surface and Volume Properties
Accessible surface: 613.239	Positive charged surface: 416.088	Negative charged surface: 197.151	Volume: 314
Hydrophobic surface: 514.673	Hydrophilic surface: 98.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.