MMsINC Database Search


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MMsINC code: MMs02617715

Type: Ionized
Formula: C₂₀H₁₈NO₃-

SMILES:

O(CCn1cc(c2c1cccc2)\C=C\C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C20H19NO3/c1-15-6-9-17(10-7-15)24-13-12-21-14-16(8-11-20(22)23)18-4-2-3-5-19(18)21/h2-11,14H,12-13H2,1H3,(H,22,23)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9569 kcal/mol

Physical Properties
Molecular Weight: 320.368 g/mol	logS: -4.6231	SlogP: 3.05822	Reactive groups: 0

Topological Properties
Globularity: 0.0720988	Sterimol/B1: 2.7046	Sterimol/B2: 5.19605	Sterimol/B3: 5.9403
Sterimol/B4: 6.67991	Sterimol/L: 17.9269

Surface and Volume Properties
Accessible surface: 606.109	Positive charged surface: 319.409	Negative charged surface: 281.492	Volume: 320.5
Hydrophobic surface: 477.671	Hydrophilic surface: 128.438

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

search links for this molecule:

Parent related molecule:

MMs02617714
PHARMEK-ZINC00304470