MMsINC Database Search


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MMsINC code: MMs02694665

Type: Neutral
Formula: C₂₀H₂₄O₃

SMILES:

O(C(=O)COc1ccc(cc1)CC)c1ccccc1C(CC)C

InChI:

InChI=1/C20H24O3/c1-4-15(3)18-8-6-7-9-19(18)23-20(21)14-22-17-12-10-16(5-2)11-13-17/h6-13,15H,4-5,14H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0971 kcal/mol

Physical Properties
Molecular Weight: 312.409 g/mol	logS: -6.27103	SlogP: 4.74687	Reactive groups: 0

Topological Properties
Globularity: 0.0577559	Sterimol/B1: 3.63854	Sterimol/B2: 4.34924	Sterimol/B3: 4.85962
Sterimol/B4: 5.81596	Sterimol/L: 18.2768

Surface and Volume Properties
Accessible surface: 612.181	Positive charged surface: 382.621	Negative charged surface: 229.56	Volume: 330.5
Hydrophobic surface: 511.076	Hydrophilic surface: 101.105

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

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.