MMsINC Database Search


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MMsINC code: MMs03283264

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

Oc1c2c(cc3c1nccc3)C(=O)C(CC2=O)C1CCCCC1

InChI:

InChI=1/C19H19NO3/c21-15-10-13(11-5-2-1-3-6-11)18(22)14-9-12-7-4-8-20-17(12)19(23)16(14)15/h4,7-9,11,13,23H,1-3,5-6,10H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3525 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.8098	SlogP: 3.906	Reactive groups: 0

Topological Properties
Globularity: 0.158038	Sterimol/B1: 3.17765	Sterimol/B2: 3.27955	Sterimol/B3: 4.99851
Sterimol/B4: 5.95284	Sterimol/L: 14.248

Surface and Volume Properties
Accessible surface: 517.108	Positive charged surface: 345.859	Negative charged surface: 165.713	Volume: 295.25
Hydrophobic surface: 397.944	Hydrophilic surface: 119.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.