MMsINC Database Search


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MMsINC code: MMs01317662

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)N1c2c(CC1C)cccc2)=O

InChI:

InChI=1/C19H19NO4/c1-12-6-5-8-15(18(12)22)19(23)24-11-17(21)20-13(2)10-14-7-3-4-9-16(14)20/h3-9,13,22H,10-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.804 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.96665	SlogP: 2.83519	Reactive groups: 0

Topological Properties
Globularity: 0.0164757	Sterimol/B1: 2.85171	Sterimol/B2: 3.17295	Sterimol/B3: 4.23529
Sterimol/B4: 6.02694	Sterimol/L: 17.1601

Surface and Volume Properties
Accessible surface: 577.135	Positive charged surface: 353.941	Negative charged surface: 223.193	Volume: 311.5
Hydrophobic surface: 462.276	Hydrophilic surface: 114.859

Pharmacophoric Properties
Hydrogen bond donors: 1	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.