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MMsINC code: MMs03414625

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1OC)\C=C/C(=O)NCCCC

InChI:

InChI=1/C21H25NO3/c1-3-4-14-22-21(23)13-11-17-10-12-19(20(15-17)24-2)25-16-18-8-6-5-7-9-18/h5-13,15H,3-4,14,16H2,1-2H3,(H,22,23)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9556 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.94969	SlogP: 4.4701	Reactive groups: 0

Topological Properties
Globularity: 0.0615212	Sterimol/B1: 2.55635	Sterimol/B2: 3.17076	Sterimol/B3: 4.9552
Sterimol/B4: 8.69703	Sterimol/L: 19.0215

Surface and Volume Properties
Accessible surface: 665.275	Positive charged surface: 457.696	Negative charged surface: 207.58	Volume: 354.875
Hydrophobic surface: 593.706	Hydrophilic surface: 71.569

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.