MMsINC Database Search


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MMsINC code: MMs02225596

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

OC(=O)C(N(Cc1ccccc1)Cc1ccccc1)CCC(O)=O

InChI:

InChI=1/C19H21NO4/c21-18(22)12-11-17(19(23)24)20(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,22)(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7771 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -3.0996	SlogP: 3.5396	Reactive groups: 0

Topological Properties
Globularity: 0.366925	Sterimol/B1: 2.51609	Sterimol/B2: 3.68397	Sterimol/B3: 6.08395
Sterimol/B4: 10.3085	Sterimol/L: 12.1493

Surface and Volume Properties
Accessible surface: 565.435	Positive charged surface: 316.022	Negative charged surface: 249.414	Volume: 316.25
Hydrophobic surface: 380.956	Hydrophilic surface: 184.479

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02225597
NCID-ZINC01563844