MMsINC Database Search


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MMsINC code: MMs00187340

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O1c2cc(ccc2OC1)CCN1C(=O)C(CC1=O)Cc1cc(ccc1)C

InChI:

InChI=1/C21H21NO4/c1-14-3-2-4-16(9-14)10-17-12-20(23)22(21(17)24)8-7-15-5-6-18-19(11-15)26-13-25-18/h2-6,9,11,17H,7-8,10,12-13H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.368 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -3.91943	SlogP: 2.88396	Reactive groups: 0

Topological Properties
Globularity: 0.0430206	Sterimol/B1: 2.29713	Sterimol/B2: 2.39042	Sterimol/B3: 4.2559
Sterimol/B4: 9.14297	Sterimol/L: 16.6458

Surface and Volume Properties
Accessible surface: 616.534	Positive charged surface: 391.488	Negative charged surface: 225.046	Volume: 338.875
Hydrophobic surface: 507.61	Hydrophilic surface: 108.924

Pharmacophoric Properties
Hydrogen bond donors: 0	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.