MMsINC Database Search


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MMsINC code: MMs00593017

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O1c2c(OCC1C(NC(=O)Cc1ccccc1)C)cccc2

InChI:

InChI=1/C18H19NO3/c1-13(19-18(20)11-14-7-3-2-4-8-14)17-12-21-15-9-5-6-10-16(15)22-17/h2-10,13,17H,11-12H2,1H3,(H,19,20)/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3267 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.96363	SlogP: 2.57377	Reactive groups: 0

Topological Properties
Globularity: 0.0651667	Sterimol/B1: 1.969	Sterimol/B2: 3.14795	Sterimol/B3: 5.52421
Sterimol/B4: 5.58294	Sterimol/L: 18.2979

Surface and Volume Properties
Accessible surface: 555.173	Positive charged surface: 356.848	Negative charged surface: 198.325	Volume: 295.625
Hydrophobic surface: 491.559	Hydrophilic surface: 63.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.