MMsINC Database Search


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MMsINC code: MMs01587988

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)C(OCC(=O)c1cc(n(C)c1C)C)=O

InChI:

InChI=1/C17H19NO4/c1-11-9-15(12(2)18(11)3)16(19)10-22-17(20)13-5-7-14(21-4)8-6-13/h5-9H,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1322 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -2.88025	SlogP: 3.04944	Reactive groups: 0

Topological Properties
Globularity: 0.00795768	Sterimol/B1: 2.51114	Sterimol/B2: 2.51184	Sterimol/B3: 2.63022
Sterimol/B4: 6.43489	Sterimol/L: 18.6614

Surface and Volume Properties
Accessible surface: 575.856	Positive charged surface: 385.504	Negative charged surface: 190.352	Volume: 298.75
Hydrophobic surface: 488.432	Hydrophilic surface: 87.424

Pharmacophoric Properties
Hydrogen bond donors: 0	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.