MMsINC Database Search


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MMsINC code: MMs03449350

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

Oc1cc(N)ccc1C(OCc1cc(C)c(cc1)C(C)C)=O

InChI:

InChI=1/C18H21NO3/c1-11(2)15-6-4-13(8-12(15)3)10-22-18(21)16-7-5-14(19)9-17(16)20/h4-9,11,20H,10,19H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9314 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.87172	SlogP: 4.02962	Reactive groups: 0

Topological Properties
Globularity: 0.0721466	Sterimol/B1: 2.26949	Sterimol/B2: 4.02078	Sterimol/B3: 4.79945
Sterimol/B4: 6.24906	Sterimol/L: 17.4112

Surface and Volume Properties
Accessible surface: 580.134	Positive charged surface: 379.931	Negative charged surface: 200.203	Volume: 301.75
Hydrophobic surface: 397.242	Hydrophilic surface: 182.892

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