MMsINC Database Search


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MMsINC code: MMs02874138

Type: Ionized
Formula: C₁₇H₁₅O₃-

SMILES:

O=C(Cc1ccccc1-c1ccc(cc1)CC)C(=O)[O-]

InChI:

InChI=1/C17H16O3/c1-2-12-7-9-13(10-8-12)15-6-4-3-5-14(15)11-16(18)17(19)20/h3-10H,2,11H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7794 kcal/mol

Physical Properties
Molecular Weight: 267.304 g/mol	logS: -5.42307	SlogP: 1.77744	Reactive groups: 0

Topological Properties
Globularity: 0.10524	Sterimol/B1: 2.85345	Sterimol/B2: 3.96847	Sterimol/B3: 4.86381
Sterimol/B4: 5.77706	Sterimol/L: 14.3316

Surface and Volume Properties
Accessible surface: 500.289	Positive charged surface: 276.113	Negative charged surface: 223.365	Volume: 268.75
Hydrophobic surface: 363.819	Hydrophilic surface: 136.47

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:

MMs02874137
PUBCHEM-ZINC02127517