MMsINC Database Search


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MMsINC code: MMs03032215

Type: Ionized
Formula: C₁₆H₁₅O₃-

SMILES:

OC(C(C)c1ccc(cc1)-c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C16H16O3/c1-11(15(17)16(18)19)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11,15,17H,1H3,(H,18,19)/p-1/t11-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1505 kcal/mol

Physical Properties
Molecular Weight: 255.293 g/mol	logS: -4.10181	SlogP: 1.5679	Reactive groups: 0

Topological Properties
Globularity: 0.0797458	Sterimol/B1: 2.37569	Sterimol/B2: 2.38981	Sterimol/B3: 4.57484
Sterimol/B4: 5.11158	Sterimol/L: 15.8033

Surface and Volume Properties
Accessible surface: 490.795	Positive charged surface: 261.426	Negative charged surface: 225.492	Volume: 254.5
Hydrophobic surface: 363.069	Hydrophilic surface: 127.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs03032214
PUBCHEM-ZINC03643499