MMsINC Database Search


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MMsINC code: MMs02561911

Type: Neutral
Formula: C₂₁H₂₁ClO₄

SMILES:

Clc1c(cc(OC2=COc3c(ccc(OCCCC)c3)C2=O)cc1C)C

InChI:

InChI=1/C21H21ClO4/c1-4-5-8-24-15-6-7-17-18(11-15)25-12-19(21(17)23)26-16-9-13(2)20(22)14(3)10-16/h6-7,9-12H,4-5,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5748 kcal/mol

Physical Properties
Molecular Weight: 372.848 g/mol	logS: -6.45034	SlogP: 5.63124	Reactive groups: 1

Topological Properties
Globularity: 0.0498815	Sterimol/B1: 2.81058	Sterimol/B2: 4.73875	Sterimol/B3: 4.75603
Sterimol/B4: 5.90839	Sterimol/L: 21.3322

Surface and Volume Properties
Accessible surface: 659.161	Positive charged surface: 384.658	Negative charged surface: 274.502	Volume: 351.375
Hydrophobic surface: 587.291	Hydrophilic surface: 71.87

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.