MMsINC Database Search


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MMsINC code: MMs00020055

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

O(C)c1ccc(cc1)C(O)c1ccccc1

InChI:

InChI=1/C14H14O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10,14-15H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0275 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -2.97418	SlogP: 2.8724	Reactive groups: 0

Topological Properties
Globularity: 0.149421	Sterimol/B1: 2.64833	Sterimol/B2: 3.36256	Sterimol/B3: 5.04922
Sterimol/B4: 5.24948	Sterimol/L: 13.3504

Surface and Volume Properties
Accessible surface: 438.428	Positive charged surface: 267.495	Negative charged surface: 170.933	Volume: 218.5
Hydrophobic surface: 390.427	Hydrophilic surface: 48.001

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.