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MMsINC code: MMs02165672

Type: Neutral
Formula: C₂₁H₂₅NO₄

SMILES:

O(C)c1cc(NC(=O)c2c(cc(cc2C)C)CC(C(O)=O)(C)C)ccc1

InChI:

InChI=1/C21H25NO4/c1-13-9-14(2)18(15(10-13)12-21(3,4)20(24)25)19(23)22-16-7-6-8-17(11-16)26-5/h6-11H,12H2,1-5H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.075 kcal/mol

Physical Properties
Molecular Weight: 355.434 g/mol	logS: -4.66942	SlogP: 4.21761	Reactive groups: 0

Topological Properties
Globularity: 0.12042	Sterimol/B1: 4.09327	Sterimol/B2: 4.10047	Sterimol/B3: 4.25181
Sterimol/B4: 8.47403	Sterimol/L: 15.9737

Surface and Volume Properties
Accessible surface: 616.059	Positive charged surface: 402.928	Negative charged surface: 213.131	Volume: 352.625
Hydrophobic surface: 476.856	Hydrophilic surface: 139.203

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02165673
MAYBRIDGE-ZINC04322699