MMsINC Database Search


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MMsINC code: MMs02350913

Type: Ionized
Formula: C₂₁H₂₁O₂-

SMILES:

O=C([O-])C(C1CCCCC1=C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H22O2/c1-16-10-8-9-15-19(16)21(20(22)23,17-11-4-2-5-12-17)18-13-6-3-7-14-18/h2-7,11-14,19H,1,8-10,15H2,(H,22,23)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.176 kcal/mol

Physical Properties
Molecular Weight: 305.397 g/mol	logS: -5.65884	SlogP: 3.469	Reactive groups: 0

Topological Properties
Globularity: 0.271237	Sterimol/B1: 3.54811	Sterimol/B2: 3.65944	Sterimol/B3: 5.34639
Sterimol/B4: 7.80602	Sterimol/L: 12.0739

Surface and Volume Properties
Accessible surface: 531.929	Positive charged surface: 314.927	Negative charged surface: 217.002	Volume: 319.125
Hydrophobic surface: 462.268	Hydrophilic surface: 69.661

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs02350912
NCID-ZINC01727323