MMsINC Database Search


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MMsINC code: MMs02287770

Type: Ionized
Formula: C₂₀H₁₇O₃-

SMILES:

O=C/1c2c(C\C\1=C\c1ccc(cc1C(=O)[O-])C)c(cc(c2)C)C

InChI:

InChI=1/C20H18O3/c1-11-4-5-14(17(7-11)20(22)23)9-15-10-16-13(3)6-12(2)8-18(16)19(15)21/h4-9H,10H2,1-3H3,(H,22,23)/p-1/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8563 kcal/mol

Physical Properties
Molecular Weight: 305.353 g/mol	logS: -5.80858	SlogP: 2.79773	Reactive groups: 1

Topological Properties
Globularity: 0.0535144	Sterimol/B1: 3.35619	Sterimol/B2: 3.6566	Sterimol/B3: 3.86336
Sterimol/B4: 6.01861	Sterimol/L: 16.0204

Surface and Volume Properties
Accessible surface: 560.664	Positive charged surface: 318.707	Negative charged surface: 241.958	Volume: 302.75
Hydrophobic surface: 454.139	Hydrophilic surface: 106.525

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:

MMs02287769
NCID-ZINC01647245