MMsINC Database Search


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MMsINC code: MMs02378782

Type: Ionized
Formula: C₂₁H₁₈NO₃-

SMILES:

O(C)C1c2c(nc3c(cccc3)c2C(=O)[O-])-c2c(cccc2)C1(C)C

InChI:

InChI=1/C21H19NO3/c1-21(2)14-10-6-4-8-12(14)18-17(19(21)25-3)16(20(23)24)13-9-5-7-11-15(13)22-18/h4-11,19H,1-3H3,(H,23,24)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7994 kcal/mol

Physical Properties
Molecular Weight: 332.379 g/mol	logS: -5.30206	SlogP: 3.3395	Reactive groups: 0

Topological Properties
Globularity: 0.15353	Sterimol/B1: 3.32219	Sterimol/B2: 3.8503	Sterimol/B3: 4.95343
Sterimol/B4: 7.54308	Sterimol/L: 13.8416

Surface and Volume Properties
Accessible surface: 537.449	Positive charged surface: 309.523	Negative charged surface: 219.791	Volume: 322
Hydrophobic surface: 433.698	Hydrophilic surface: 103.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs02378781
NCID-ZINC02035056