MMsINC Database Search


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MMsINC code: MMs02825519

Type: Neutral
Formula: C₁₅H₁₆O₂

SMILES:

Oc1ccc(cc1)C(Cc1ccc(O)cc1)C

InChI:

InChI=1/C15H16O2/c1-11(13-4-8-15(17)9-5-13)10-12-2-6-14(16)7-3-12/h2-9,11,16-17H,10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9315 kcal/mol

Physical Properties
Molecular Weight: 228.291 g/mol	logS: -3.6675	SlogP: 3.44397	Reactive groups: 0

Topological Properties
Globularity: 0.0667058	Sterimol/B1: 2.38415	Sterimol/B2: 2.43163	Sterimol/B3: 4.28116
Sterimol/B4: 5.05585	Sterimol/L: 15.4635

Surface and Volume Properties
Accessible surface: 466.321	Positive charged surface: 281.486	Negative charged surface: 184.835	Volume: 237.5
Hydrophobic surface: 345.632	Hydrophilic surface: 120.689

Pharmacophoric Properties
Hydrogen bond donors: 2	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.