MMsINC Database Search


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MMsINC code: MMs02215205

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

Oc1ccccc1C(OC(C)c1ccccc1)=O

InChI:

InChI=1/C15H14O3/c1-11(12-7-3-2-4-8-12)18-15(17)13-9-5-6-10-14(13)16/h2-11,16H,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0522 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.49977	SlogP: 3.4057	Reactive groups: 0

Topological Properties
Globularity: 0.0751541	Sterimol/B1: 2.14132	Sterimol/B2: 2.2642	Sterimol/B3: 4.86141
Sterimol/B4: 6.27545	Sterimol/L: 14.1393

Surface and Volume Properties
Accessible surface: 482.407	Positive charged surface: 267.965	Negative charged surface: 214.443	Volume: 239.25
Hydrophobic surface: 392.444	Hydrophilic surface: 89.963

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

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.