MMsINC Database Search


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MMsINC code: MMs01001182

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(CCn1cc(c2c1cccc2)C(O)=O)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C21H23NO3/c1-14(2)16-9-8-15(3)12-20(16)25-11-10-22-13-18(21(23)24)17-6-4-5-7-19(17)22/h4-9,12-14H,10-11H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0673 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -5.04774	SlogP: 5.11672	Reactive groups: 0

Topological Properties
Globularity: 0.165448	Sterimol/B1: 2.02135	Sterimol/B2: 5.13208	Sterimol/B3: 5.78787
Sterimol/B4: 8.53855	Sterimol/L: 15.4661

Surface and Volume Properties
Accessible surface: 631.108	Positive charged surface: 386.605	Negative charged surface: 239.129	Volume: 341.5
Hydrophobic surface: 485.335	Hydrophilic surface: 145.773

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01001183
CHEMDIV-ZINC06721556