MMsINC Database Search


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MMsINC code: MMs00635975

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CC)c1cc(ccc1OC)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C18H21NO3/c1-4-13-8-6-7-9-15(13)19-18(20)14-10-11-16(21-3)17(12-14)22-5-2/h6-12H,4-5H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4555 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.45853	SlogP: 3.90857	Reactive groups: 0

Topological Properties
Globularity: 0.0270799	Sterimol/B1: 2.62727	Sterimol/B2: 3.04295	Sterimol/B3: 3.38133
Sterimol/B4: 7.68737	Sterimol/L: 15.4705

Surface and Volume Properties
Accessible surface: 582.648	Positive charged surface: 393.305	Negative charged surface: 189.343	Volume: 303.375
Hydrophobic surface: 493.668	Hydrophilic surface: 88.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.