MMsINC Database Search


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MMsINC code: MMs02268675

Type: Ionized
Formula: C₂₀H₁₇O₄-

SMILES:

O1c2c(cc(C)c(C)c2C(=O)[O-])C(=O)C=C1c1cc(C)c(cc1)C

InChI:

InChI=1/C20H18O4/c1-10-5-6-14(7-11(10)2)17-9-16(21)15-8-12(3)13(4)18(20(22)23)19(15)24-17/h5-9H,1-4H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1343 kcal/mol

Physical Properties
Molecular Weight: 321.352 g/mol	logS: -6.67402	SlogP: 2.89998	Reactive groups: 1

Topological Properties
Globularity: 0.0270153	Sterimol/B1: 3.13817	Sterimol/B2: 3.43337	Sterimol/B3: 4.46124
Sterimol/B4: 5.57723	Sterimol/L: 16.1429

Surface and Volume Properties
Accessible surface: 553.989	Positive charged surface: 293.677	Negative charged surface: 260.312	Volume: 308.5
Hydrophobic surface: 444.319	Hydrophilic surface: 109.67

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:

MMs02268674
NCID-ZINC01620493