MMsINC Database Search


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MMsINC code: MMs02245118

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

OC(C(=O)[O-])(c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C16H16O3/c1-11-3-7-13(8-4-11)16(19,15(17)18)14-9-5-12(2)6-10-14/h3-10,19H,1-2H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.193 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -4.12793	SlogP: 1.60074	Reactive groups: 0

Topological Properties
Globularity: 0.146469	Sterimol/B1: 2.45531	Sterimol/B2: 3.43523	Sterimol/B3: 4.01816
Sterimol/B4: 7.38905	Sterimol/L: 14.2615

Surface and Volume Properties
Accessible surface: 488.095	Positive charged surface: 264.178	Negative charged surface: 223.917	Volume: 252.125
Hydrophobic surface: 396.45	Hydrophilic surface: 91.645

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02245117
NCID-ZINC01590058