MMsINC Database Search


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MMsINC code: MMs02142578

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1c2cc(ccc2OC1)C(=O)N(Cc1ccccc1)C(C)C

InChI:

InChI=1/C18H19NO3/c1-13(2)19(11-14-6-4-3-5-7-14)18(20)15-8-9-16-17(10-15)22-12-21-16/h3-10,13H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=257.455 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.80244	SlogP: 3.7325	Reactive groups: 0

Topological Properties
Globularity: 0.188807	Sterimol/B1: 2.13305	Sterimol/B2: 4.13763	Sterimol/B3: 4.19104
Sterimol/B4: 8.20552	Sterimol/L: 13.5019

Surface and Volume Properties
Accessible surface: 506.058	Positive charged surface: 322.122	Negative charged surface: 183.936	Volume: 288
Hydrophobic surface: 383.675	Hydrophilic surface: 122.383

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.