MMsINC Database Search


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MMsINC code: MMs03504909

Type: Neutral
Formula: C₂₁H₁₈O₂

SMILES:

OC1(c2c(CCC1O)c1c3c4c(cc1)cccc4ccc3c2)C

InChI:

InChI=1/C21H18O2/c1-21(23)17-11-14-6-5-12-3-2-4-13-7-8-16(20(14)19(12)13)15(17)9-10-18(21)22/h2-8,11,18,22-23H,9-10H2,1H3/t18-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.794 kcal/mol

Physical Properties
Molecular Weight: 302.373 g/mol	logS: -6.75135	SlogP: 4.41007	Reactive groups: 0

Topological Properties
Globularity: 0.0492577	Sterimol/B1: 2.67862	Sterimol/B2: 3.14449	Sterimol/B3: 4.04582
Sterimol/B4: 6.83422	Sterimol/L: 14.2719

Surface and Volume Properties
Accessible surface: 491.35	Positive charged surface: 286.278	Negative charged surface: 175.077	Volume: 291.5
Hydrophobic surface: 403.441	Hydrophilic surface: 87.909

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.