MMsINC Database Search


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MMsINC code: MMs02688054

Type: Neutral
Formula: C₁₈H₂₃NO₃

SMILES:

O(CC(O)CNc1cc(C)c(cc1)C)c1cc(OC)ccc1

InChI:

InChI=1/C18H23NO3/c1-13-7-8-15(9-14(13)2)19-11-16(20)12-22-18-6-4-5-17(10-18)21-3/h4-10,16,19-20H,11-12H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2765 kcal/mol

Physical Properties
Molecular Weight: 301.386 g/mol	logS: -3.82174	SlogP: 3.16384	Reactive groups: 0

Topological Properties
Globularity: 0.0121001	Sterimol/B1: 2.50902	Sterimol/B2: 2.84448	Sterimol/B3: 3.53637
Sterimol/B4: 5.25897	Sterimol/L: 20.454

Surface and Volume Properties
Accessible surface: 605.894	Positive charged surface: 409.343	Negative charged surface: 196.551	Volume: 307.875
Hydrophobic surface: 529.302	Hydrophilic surface: 76.592

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.