MMsINC Database Search


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MMsINC code: MMs01688761

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

O(C(=O)C1CCC1)C(C(=O)c1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C17H19NO3/c1-10-15(13-8-3-4-9-14(13)18-10)16(19)11(2)21-17(20)12-6-5-7-12/h3-4,8-9,11-12,18H,5-7H2,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5712 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.85254	SlogP: 3.39082	Reactive groups: 0

Topological Properties
Globularity: 0.0412285	Sterimol/B1: 2.37675	Sterimol/B2: 3.35411	Sterimol/B3: 3.63653
Sterimol/B4: 7.74886	Sterimol/L: 16.3403

Surface and Volume Properties
Accessible surface: 535.754	Positive charged surface: 194.817	Negative charged surface: 169.121	Volume: 283
Hydrophobic surface: 435.264	Hydrophilic surface: 100.49

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.