MMsINC Database Search


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MMsINC code: MMs03547878

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

OC1Cc2c(CC1O)ccc1c2cc2c(c1)cccc2

InChI:

InChI=1/C18H16O2/c19-17-9-14-6-5-13-7-11-3-1-2-4-12(11)8-15(13)16(14)10-18(17)20/h1-8,17-20H,9-10H2/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9779 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -4.95446	SlogP: 2.81334	Reactive groups: 0

Topological Properties
Globularity: 0.0358239	Sterimol/B1: 3.04445	Sterimol/B2: 3.52662	Sterimol/B3: 4.05794
Sterimol/B4: 5.31316	Sterimol/L: 14.9625

Surface and Volume Properties
Accessible surface: 485.009	Positive charged surface: 280.369	Negative charged surface: 182.498	Volume: 259.5
Hydrophobic surface: 393.616	Hydrophilic surface: 91.393

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.