MMsINC Database Search


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MMsINC code: MMs00627106

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1cc(NC(=O)C(Oc2ccccc2)CC)ccc1OC

InChI:

InChI=1/C18H21NO4/c1-4-15(23-14-8-6-5-7-9-14)18(20)19-13-10-11-16(21-2)17(12-13)22-3/h5-12,15H,4H2,1-3H3,(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.749 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -4.06143	SlogP: 3.4999	Reactive groups: 0

Topological Properties
Globularity: 0.079208	Sterimol/B1: 2.56809	Sterimol/B2: 4.56456	Sterimol/B3: 5.00095
Sterimol/B4: 5.94564	Sterimol/L: 17.6301

Surface and Volume Properties
Accessible surface: 588.57	Positive charged surface: 410.592	Negative charged surface: 177.979	Volume: 309.875
Hydrophobic surface: 510.9	Hydrophilic surface: 77.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.