MMsINC Database Search


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MMsINC code: MMs02561633

Type: Neutral
Formula: C₂₉H₂₇ClO₄

SMILES:

Clc1ccc(cc1)C1=COc2c(cc(CCCCCC)c(OC(=O)c3ccc(cc3)C)c2)C1=O

InChI:

InChI=1/C29H27ClO4/c1-3-4-5-6-7-22-16-24-27(17-26(22)34-29(32)21-10-8-19(2)9-11-21)33-18-25(28(24)31)20-12-14-23(30)15-13-20/h8-18H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.793 kcal/mol

Physical Properties
Molecular Weight: 474.984 g/mol	logS: -10.3181	SlogP: 7.60659	Reactive groups: 1

Topological Properties
Globularity: 0.0491435	Sterimol/B1: 2.17587	Sterimol/B2: 3.00545	Sterimol/B3: 4.49942
Sterimol/B4: 11.4189	Sterimol/L: 22.3487

Surface and Volume Properties
Accessible surface: 805.861	Positive charged surface: 444.797	Negative charged surface: 361.064	Volume: 459.125
Hydrophobic surface: 725.697	Hydrophilic surface: 80.164

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: 0

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Ions/Tautomers related molecules: no related molecules available.