MMsINC Database Search


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MMsINC code: MMs00592129

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C(=O)COC)c1ccc(cc1)C(=O)Nc1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.648 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.47806	SlogP: 3.10754	Reactive groups: 0

Topological Properties
Globularity: 0.0205608	Sterimol/B1: 2.89705	Sterimol/B2: 3.25065	Sterimol/B3: 3.6839
Sterimol/B4: 5.21867	Sterimol/L: 20.2206

Surface and Volume Properties
Accessible surface: 601.964	Positive charged surface: 386.116	Negative charged surface: 215.848	Volume: 305.625
Hydrophobic surface: 520.839	Hydrophilic surface: 81.125

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.