IBS-ZINC02113300

MMsINC code: MMs01788098

• Type: Neutral
• Formula: C₂₈H₃₀ClNO₆
• SMILES: Clc1cc2c(OC(=O)C(Cc3ccccc3)=C2C)cc1OC(C(=O)NCC1CCC(CC1)C(O)=O)C
• InChI: InChI=1/C28H30ClNO6/c1-16-21-13-23(29)25(14-24(21)36-28(34)22(16)12-18-6-4-3-5-7-18)35-17(2)26(31)30-15-19-8-10-20(11-9-19)27(32)33/h3-7,13-14,17,19-20H,8-12,15H2,1-2H3,(H,30,31)(H,32,33)/t17-,19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=123.312 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.002 g/mol
• logS: -7.00938
• SlogP: 5.04967
• Reactive groups: 0

Topological Properties

• Globularity: 0.0306596
• Sterimol/B1: 3.60183
• Sterimol/B2: 4.20229
• Sterimol/B3: 4.44673
• Sterimol/B4: 7.93931
• Sterimol/L: 22.7359

Surface and Volume Properties

• Accessible surface: 805.108
• Positive charged surface: 466.593
• Negative charged surface: 338.515
• Volume: 473.125
• Hydrophobic surface: 608.235
• Hydrophilic surface: 196.873

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0