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MMsINC code: MMs03067199

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C)c1cc(ccc1)-c1[nH]c2c(cc(cc2C)C)c1CC(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.72 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.7856	SlogP: 4.08741	Reactive groups: 0

Topological Properties
Globularity: 0.0471647	Sterimol/B1: 2.3056	Sterimol/B2: 3.9431	Sterimol/B3: 5.77912
Sterimol/B4: 5.93209	Sterimol/L: 15.9911

Surface and Volume Properties
Accessible surface: 563.828	Positive charged surface: 358.785	Negative charged surface: 201.105	Volume: 304.875
Hydrophobic surface: 455.803	Hydrophilic surface: 108.025

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03067200
PUBCHEM-ZINC03742241