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MMsINC code: MMs03540848

Type: Ionized
Formula: C₂₁H₁₅O₃-

SMILES:

OC1CCC(c2c1cc1c3c4c(ccc23)cccc4cc1)C(=O)[O-]

InChI:

InChI=1/C21H16O3/c22-17-9-8-15(21(23)24)20-14-7-6-12-3-1-2-11-4-5-13(10-16(17)20)19(14)18(11)12/h1-7,10,15,17,22H,8-9H2,(H,23,24)/p-1/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1546 kcal/mol

Physical Properties
Molecular Weight: 315.348 g/mol	logS: -6.9593	SlogP: 3.3402	Reactive groups: 0

Topological Properties
Globularity: 0.0403265	Sterimol/B1: 3.28263	Sterimol/B2: 4.01747	Sterimol/B3: 4.81469
Sterimol/B4: 5.84884	Sterimol/L: 14.3092

Surface and Volume Properties
Accessible surface: 511.903	Positive charged surface: 257.759	Negative charged surface: 222.856	Volume: 296.75
Hydrophobic surface: 397.965	Hydrophilic surface: 113.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03540847
PUBCHEM-ZINC06094752