MMsINC Database Search


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MMsINC code: MMs00510931

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O1CCCC1Cn1c2c(cc(O)c3c2cccc3)c(C(OCC)=O)c1C

InChI:

InChI=1/C21H23NO4/c1-3-25-21(24)19-13(2)22(12-14-7-6-10-26-14)20-16-9-5-4-8-15(16)18(23)11-17(19)20/h4-5,8-9,11,14,23H,3,6-7,10,12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1757 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.80207	SlogP: 4.43062	Reactive groups: 0

Topological Properties
Globularity: 0.0879113	Sterimol/B1: 2.3766	Sterimol/B2: 4.57698	Sterimol/B3: 4.7568
Sterimol/B4: 7.73005	Sterimol/L: 15.658

Surface and Volume Properties
Accessible surface: 614.726	Positive charged surface: 403.436	Negative charged surface: 196.811	Volume: 344.875
Hydrophobic surface: 507.842	Hydrophilic surface: 106.884

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.