MMsINC Database Search


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MMsINC code: MMs02604586

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

O1c2c(cc(cc2)C)C(=O)c2cc3c(nc12)CC(CC3=O)(C)C

InChI:

InChI=1/C19H17NO3/c1-10-4-5-16-12(6-10)17(22)13-7-11-14(20-18(13)23-16)8-19(2,3)9-15(11)21/h4-7H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9552 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.28951	SlogP: 3.88179	Reactive groups: 0

Topological Properties
Globularity: 0.0326963	Sterimol/B1: 3.19537	Sterimol/B2: 3.71806	Sterimol/B3: 4.28351
Sterimol/B4: 4.84136	Sterimol/L: 16.9511

Surface and Volume Properties
Accessible surface: 529.88	Positive charged surface: 315.909	Negative charged surface: 213.971	Volume: 290.375
Hydrophobic surface: 396.688	Hydrophilic surface: 133.192

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.