MMsINC Database Search


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MMsINC code: MMs02816829

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C)c1cc2c(cc1OC)ccnc2Cc1ccc(OC)cc1

InChI:

InChI=1/C19H19NO3/c1-21-15-6-4-13(5-7-15)10-17-16-12-19(23-3)18(22-2)11-14(16)8-9-20-17/h4-9,11-12H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.097 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.11161	SlogP: 3.85137	Reactive groups: 0

Topological Properties
Globularity: 0.16473	Sterimol/B1: 2.11925	Sterimol/B2: 3.7808	Sterimol/B3: 5.95662
Sterimol/B4: 7.7763	Sterimol/L: 14.9568

Surface and Volume Properties
Accessible surface: 562.982	Positive charged surface: 427.94	Negative charged surface: 125.199	Volume: 305
Hydrophobic surface: 528.82	Hydrophilic surface: 34.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.