MMsINC Database Search


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MMsINC code: MMs02270184

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C)c1ccc2c(C3=CC(=O)CCC34C(N(CC4)C)C2)c1O

InChI:

InChI=1/C18H21NO3/c1-19-8-7-18-6-5-12(20)10-13(18)16-11(9-15(18)19)3-4-14(22-2)17(16)21/h3-4,10,15,21H,5-9H2,1-2H3/t15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.895 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -2.18957	SlogP: 2.39367	Reactive groups: 1

Topological Properties
Globularity: 0.0802275	Sterimol/B1: 2.26408	Sterimol/B2: 2.78147	Sterimol/B3: 4.31983
Sterimol/B4: 8.29496	Sterimol/L: 14.242

Surface and Volume Properties
Accessible surface: 497.421	Positive charged surface: 375.991	Negative charged surface: 121.431	Volume: 289.25
Hydrophobic surface: 408.257	Hydrophilic surface: 89.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02270185
NCID-ZINC01622457