MMsINC Database Search


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MMsINC code: MMs03372786

Type: Neutral
Formula: C₂₀H₃₀O₂

SMILES:

OC1(C2CCC3(C=C(C(C=C3)C(=O)C2(CC1)C)C)C)C(C)C

InChI:

InChI=1/C20H30O2/c1-13(2)20(22)11-10-19(5)16(20)7-9-18(4)8-6-15(17(19)21)14(3)12-18/h6,8,12-13,15-16,22H,7,9-11H2,1-5H3/t15-,16+,18-,19+,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.091 kcal/mol

Physical Properties
Molecular Weight: 302.458 g/mol	logS: -3.7354	SlogP: 4.2913	Reactive groups: 0

Topological Properties
Globularity: 0.332129	Sterimol/B1: 2.27791	Sterimol/B2: 2.9904	Sterimol/B3: 6.23822
Sterimol/B4: 6.81834	Sterimol/L: 12.8013

Surface and Volume Properties
Accessible surface: 508.67	Positive charged surface: 362.982	Negative charged surface: 145.687	Volume: 325.875
Hydrophobic surface: 377.825	Hydrophilic surface: 130.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.