MMsINC Database Search


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MMsINC code: MMs00847036

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)CNc1cc(ccc1)C(O)=O

InChI:

InChI=1/C21H19NO3/c23-21(24)18-9-5-10-19(13-18)22-14-17-8-4-11-20(12-17)25-15-16-6-2-1-3-7-16/h1-13,22H,14-15H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3691 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -4.73692	SlogP: 5.1087	Reactive groups: 0

Topological Properties
Globularity: 0.0636999	Sterimol/B1: 2.65243	Sterimol/B2: 3.50668	Sterimol/B3: 4.53922
Sterimol/B4: 7.49257	Sterimol/L: 19.0308

Surface and Volume Properties
Accessible surface: 633.512	Positive charged surface: 361.926	Negative charged surface: 271.586	Volume: 331.25
Hydrophobic surface: 509.674	Hydrophilic surface: 123.838

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00847037
CHEMDIV-ZINC00258764