MMsINC Database Search


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MMsINC code: MMs00760642

Type: Neutral
Formula: C₂₁H₃₃NO₃

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NC1CCCCCCCCCCC1

InChI:

InChI=1/C21H33NO3/c1-24-19-14-17(15-20(16-19)25-2)21(23)22-18-12-10-8-6-4-3-5-7-9-11-13-18/h14-16,18H,3-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.788 kcal/mol

Physical Properties
Molecular Weight: 347.499 g/mol	logS: -6.19423	SlogP: 5.1069	Reactive groups: 0

Topological Properties
Globularity: 0.062256	Sterimol/B1: 2.24836	Sterimol/B2: 2.97781	Sterimol/B3: 4.8935
Sterimol/B4: 6.87765	Sterimol/L: 17.3499

Surface and Volume Properties
Accessible surface: 637.242	Positive charged surface: 486.545	Negative charged surface: 150.697	Volume: 370.5
Hydrophobic surface: 587.689	Hydrophilic surface: 49.553

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.