MMsINC Database Search


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MMsINC code: MMs00276757

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O1C(Cc2c(cccc2)C1=O)(C(=O)Nc1cc(ccc1)C(=O)C)C

InChI:

InChI=1/C19H17NO4/c1-12(21)13-7-5-8-15(10-13)20-18(23)19(2)11-14-6-3-4-9-16(14)17(22)24-19/h3-10H,11H2,1-2H3,(H,20,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.447 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.58639	SlogP: 2.99947	Reactive groups: 0

Topological Properties
Globularity: 0.145129	Sterimol/B1: 2.82257	Sterimol/B2: 3.4988	Sterimol/B3: 5.32914
Sterimol/B4: 7.32633	Sterimol/L: 12.6126

Surface and Volume Properties
Accessible surface: 548.721	Positive charged surface: 302.838	Negative charged surface: 245.883	Volume: 302.25
Hydrophobic surface: 422.55	Hydrophilic surface: 126.171

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.