MMsINC Database Search


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MMsINC code: MMs01037520

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

o1cc(c2cc(ccc12)C(C)C)CC(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C21H21NO4/c1-13(2)14-8-9-19-17(10-14)15(12-26-19)11-20(23)22-18-7-5-4-6-16(18)21(24)25-3/h4-10,12-13H,11H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1782 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -6.74776	SlogP: 4.52397	Reactive groups: 0

Topological Properties
Globularity: 0.0865566	Sterimol/B1: 2.12564	Sterimol/B2: 4.72972	Sterimol/B3: 5.71354
Sterimol/B4: 5.80142	Sterimol/L: 17.6263

Surface and Volume Properties
Accessible surface: 639.8	Positive charged surface: 416.319	Negative charged surface: 219.658	Volume: 343.625
Hydrophobic surface: 526.974	Hydrophilic surface: 112.826

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.