MMsINC Database Search


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MMsINC code: MMs03504915

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

OC1(c2c(CC1O)c1c(c3c(cc1)cccc3)cc2)C

InChI:

InChI=1/C18H16O2/c1-18(20)16-9-8-13-12-5-3-2-4-11(12)6-7-14(13)15(16)10-17(18)19/h2-9,17,19-20H,10H2,1H3/t17-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.845 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -5.2202	SlogP: 3.42897	Reactive groups: 0

Topological Properties
Globularity: 0.0350686	Sterimol/B1: 2.49795	Sterimol/B2: 2.76808	Sterimol/B3: 4.06072
Sterimol/B4: 5.99612	Sterimol/L: 14.2782

Surface and Volume Properties
Accessible surface: 478.762	Positive charged surface: 269.2	Negative charged surface: 186.623	Volume: 261.125
Hydrophobic surface: 376.887	Hydrophilic surface: 101.875

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.