MMsINC Database Search


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MMsINC code: MMs00991218

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1c2c(N(Cc3ccccc3)C(=O)C1CC(OC)=O)cccc2

InChI:

InChI=1/C18H17NO4/c1-22-17(20)11-16-18(21)19(12-13-7-3-2-4-8-13)14-9-5-6-10-15(14)23-16/h2-10,16H,11-12H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0489 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.73819	SlogP: 2.8103	Reactive groups: 1

Topological Properties
Globularity: 0.0815601	Sterimol/B1: 3.09858	Sterimol/B2: 3.68867	Sterimol/B3: 3.75664
Sterimol/B4: 6.74472	Sterimol/L: 16.1021

Surface and Volume Properties
Accessible surface: 546.026	Positive charged surface: 343.046	Negative charged surface: 202.98	Volume: 296
Hydrophobic surface: 464.904	Hydrophilic surface: 81.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.