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NCID-ZINC01722261

MMsINC code: MMs02346766

Type: Ionized
Formula: C₂₅H₁₉O₂-

SMILES:

O=C([O-])C1CCc2c(c3c(cc2)cccc3)C1c1c2c(ccc1)cccc2

InChI:

InChI=1/C25H20O2/c26-25(27)22-15-14-18-13-12-17-7-2-4-10-20(17)23(18)24(22)21-11-5-8-16-6-1-3-9-19(16)21/h1-13,22,24H,14-15H2,(H,26,27)/p-1/t22-,24+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6809 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 351.425 g/mol	logS: -7.52999	SlogP: 4.43717	Reactive groups: 0

Topological Properties
Globularity: 0.255668	Sterimol/B1: 3.59303	Sterimol/B2: 5.63996	Sterimol/B3: 6.01638
Sterimol/B4: 6.77672	Sterimol/L: 13.8395

Surface and Volume Properties
Accessible surface: 569.851	Positive charged surface: 294.779	Negative charged surface: 261.47	Volume: 349.875
Hydrophobic surface: 501.803	Hydrophilic surface: 68.048

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

MMs02346765
NCID-ZINC01722261