MMsINC Database Search


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MMsINC code: MMs01975087

Type: Ionized
Formula: C₂₁H₁₆NO₃-

SMILES:

O=C1CCCc2n(c(cc12)-c1ccccc1)-c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C21H17NO3/c23-20-8-4-7-18-17(20)13-19(14-5-2-1-3-6-14)22(18)16-11-9-15(10-12-16)21(24)25/h1-3,5-6,9-13H,4,7-8H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9886 kcal/mol

Physical Properties
Molecular Weight: 330.363 g/mol	logS: -4.89639	SlogP: 3.02677	Reactive groups: 0

Topological Properties
Globularity: 0.0978985	Sterimol/B1: 2.5935	Sterimol/B2: 3.24882	Sterimol/B3: 3.46149
Sterimol/B4: 10.3796	Sterimol/L: 13.5123

Surface and Volume Properties
Accessible surface: 561.116	Positive charged surface: 300.959	Negative charged surface: 260.157	Volume: 316.625
Hydrophobic surface: 419.587	Hydrophilic surface: 141.529

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01975086
IFLAB-ZINC00141245