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MMsINC code: MMs01216329

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O(C)c1cc(ccc1OC)C(CC(O)=O)c1c2c([nH]c1)c(ccc2)CC

InChI:

InChI=1/C21H23NO4/c1-4-13-6-5-7-15-17(12-22-21(13)15)16(11-20(23)24)14-8-9-18(25-2)19(10-14)26-3/h5-10,12,16,22H,4,11H2,1-3H3,(H,23,24)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2465 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -4.00648	SlogP: 4.35407	Reactive groups: 0

Topological Properties
Globularity: 0.205591	Sterimol/B1: 3.98084	Sterimol/B2: 4.98513	Sterimol/B3: 5.45565
Sterimol/B4: 5.72075	Sterimol/L: 15.6518

Surface and Volume Properties
Accessible surface: 622.083	Positive charged surface: 436.128	Negative charged surface: 181.801	Volume: 346.125
Hydrophobic surface: 469.303	Hydrophilic surface: 152.78

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01216330
COMGENEX-ZINC06838261