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MMsINC code: MMs00930329

Type: Ionized
Formula: C₂₁H₂₄NO₄-

SMILES:

O(c1cc(ccc1C(C)C)C)c1ccc(NC(=O)CCCC(=O)[O-])cc1

InChI:

InChI=1/C21H25NO4/c1-14(2)18-12-7-15(3)13-19(18)26-17-10-8-16(9-11-17)22-20(23)5-4-6-21(24)25/h7-14H,4-6H2,1-3H3,(H,22,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9656 kcal/mol

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -5.25641	SlogP: 3.76942	Reactive groups: 0

Topological Properties
Globularity: 0.0797014	Sterimol/B1: 1.969	Sterimol/B2: 4.24997	Sterimol/B3: 5.13482
Sterimol/B4: 9.01816	Sterimol/L: 19.6954

Surface and Volume Properties
Accessible surface: 664.901	Positive charged surface: 407.592	Negative charged surface: 257.31	Volume: 357
Hydrophobic surface: 485.408	Hydrophilic surface: 179.493

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

MMs00930328
CHEMDIV-ZINC04168026