MMsINC Database Search


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MMsINC code: MMs00465698

Type: Neutral
Formula: C₁₇H₁₈O

SMILES:

OC(C(CC=C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H18O/c1-2-9-16(14-10-5-3-6-11-14)17(18)15-12-7-4-8-13-15/h2-8,10-13,16-18H,1,9H2/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8656 kcal/mol

Physical Properties
Molecular Weight: 238.33 g/mol	logS: -3.86488	SlogP: 4.1754	Reactive groups: 0

Topological Properties
Globularity: 0.18129	Sterimol/B1: 2.29504	Sterimol/B2: 2.91777	Sterimol/B3: 4.55623
Sterimol/B4: 7.61403	Sterimol/L: 14.239

Surface and Volume Properties
Accessible surface: 480.309	Positive charged surface: 268.41	Negative charged surface: 211.899	Volume: 258.625
Hydrophobic surface: 398.192	Hydrophilic surface: 82.117

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

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.