MMsINC Database Search


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MMsINC code: MMs00620917

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1cc(O)c(cc1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H21NO3/c1-13(8-9-14-6-4-3-5-7-14)19-18(21)16-11-10-15(22-2)12-17(16)20/h3-7,10-13,20H,8-9H2,1-2H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6223 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -3.57779	SlogP: 3.15187	Reactive groups: 0

Topological Properties
Globularity: 0.057876	Sterimol/B1: 2.12283	Sterimol/B2: 2.42463	Sterimol/B3: 4.87883
Sterimol/B4: 8.16872	Sterimol/L: 16.6965

Surface and Volume Properties
Accessible surface: 577.923	Positive charged surface: 379.025	Negative charged surface: 198.897	Volume: 305.125
Hydrophobic surface: 478.201	Hydrophilic surface: 99.722

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.