MMsINC Database Search


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MMsINC code: MMs02485361

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(Cc1ccccc1)C1C2N(CCC2OC(=O)C)C(=O)C=C1

InChI:

InChI=1/C17H19NO4/c1-12(19)22-15-9-10-18-16(20)8-7-14(17(15)18)21-11-13-5-3-2-4-6-13/h2-8,14-15,17H,9-11H2,1H3/t14-,15+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.774 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -2.98846	SlogP: 1.9406	Reactive groups: 0

Topological Properties
Globularity: 0.061218	Sterimol/B1: 2.4799	Sterimol/B2: 2.7081	Sterimol/B3: 3.60931
Sterimol/B4: 9.41572	Sterimol/L: 14.2635

Surface and Volume Properties
Accessible surface: 528.063	Positive charged surface: 316.598	Negative charged surface: 211.465	Volume: 292.375
Hydrophobic surface: 428.652	Hydrophilic surface: 99.411

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.