MMsINC Database Search


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MMsINC code: MMs02245154

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(C)c1ccc(cc1)C(OCc1ccccc1)=O

InChI:

InChI=1/C15H14O3/c1-17-14-9-7-13(8-10-14)15(16)18-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5512 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.58489	SlogP: 3.3186	Reactive groups: 0

Topological Properties
Globularity: 0.056169	Sterimol/B1: 1.969	Sterimol/B2: 3.61746	Sterimol/B3: 3.61771
Sterimol/B4: 6.53419	Sterimol/L: 15.4728

Surface and Volume Properties
Accessible surface: 493.197	Positive charged surface: 309.233	Negative charged surface: 183.964	Volume: 239.625
Hydrophobic surface: 441.796	Hydrophilic surface: 51.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.