MMsINC Database Search


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MMsINC code: MMs00042431

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC(O)=O

InChI:

InChI=1/C15H14O3/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5647 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.23403	SlogP: 3.15907	Reactive groups: 0

Topological Properties
Globularity: 0.0588125	Sterimol/B1: 3.58167	Sterimol/B2: 3.58672	Sterimol/B3: 3.72107
Sterimol/B4: 3.85769	Sterimol/L: 16.7557

Surface and Volume Properties
Accessible surface: 491.861	Positive charged surface: 285.492	Negative charged surface: 206.369	Volume: 238
Hydrophobic surface: 387.852	Hydrophilic surface: 104.009

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00042432
APOLLO-ZINC00081145