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MMsINC code: MMs03936338

Type: Ionized
Formula: C₂₁H₂₄NO₄-

SMILES:

O(C(C(=O)Nc1cc(ccc1C)C(=O)[O-])C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H25NO4/c1-13-6-7-15(20(24)25)12-18(13)22-19(23)14(2)26-17-10-8-16(9-11-17)21(3,4)5/h6-12,14H,1-5H3,(H,22,23)(H,24,25)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3949 kcal/mol

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -6.1688	SlogP: 3.06202	Reactive groups: 0

Topological Properties
Globularity: 0.0463616	Sterimol/B1: 2.23416	Sterimol/B2: 3.62634	Sterimol/B3: 4.86008
Sterimol/B4: 8.12585	Sterimol/L: 19.3566

Surface and Volume Properties
Accessible surface: 651.077	Positive charged surface: 367.972	Negative charged surface: 283.106	Volume: 357
Hydrophobic surface: 461.082	Hydrophilic surface: 189.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03936337
SPECS-ZINC02760882