MMsINC Database Search


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MMsINC code: MMs02635666

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O(C(C)C)c1ccc(cc1OC)\C=C\C(=O)NCc1ccccc1

InChI:

InChI=1/C20H23NO3/c1-15(2)24-18-11-9-16(13-19(18)23-3)10-12-20(22)21-14-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H,21,22)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9175 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.55991	SlogP: 4.0784	Reactive groups: 0

Topological Properties
Globularity: 0.0344154	Sterimol/B1: 2.49897	Sterimol/B2: 2.56412	Sterimol/B3: 4.79783
Sterimol/B4: 8.26279	Sterimol/L: 18.8418

Surface and Volume Properties
Accessible surface: 650.56	Positive charged surface: 422.229	Negative charged surface: 228.331	Volume: 335.5
Hydrophobic surface: 537.938	Hydrophilic surface: 112.622

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.