MMsINC Database Search


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MMsINC code: MMs03874408

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NC(C(O)c1ccccc1)C

InChI:

InChI=1/C18H21NO4/c1-12(17(20)13-7-5-4-6-8-13)19-18(21)14-9-15(22-2)11-16(10-14)23-3/h4-12,17,20H,1-3H3,(H,19,21)/t12-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4929 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -3.52434	SlogP: 2.6512	Reactive groups: 0

Topological Properties
Globularity: 0.0529773	Sterimol/B1: 2.01723	Sterimol/B2: 3.73498	Sterimol/B3: 5.6527
Sterimol/B4: 5.71422	Sterimol/L: 18.0008

Surface and Volume Properties
Accessible surface: 581.323	Positive charged surface: 385.537	Negative charged surface: 195.786	Volume: 310.625
Hydrophobic surface: 473.686	Hydrophilic surface: 107.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.