OTAVA-ZINC01749962

MMsINC code: MMs02561262

• Type: Neutral
• Formula: C₂₇H₂₉NO₈
• SMILES: O1c2c(ccc(OCC(=O)NC(C(CC)C)C(O)=O)c2)C(=O)C(c2cc3OCCCOc3cc2)=C1C
• InChI: InChI=1/C27H29NO8/c1-4-15(2)25(27(31)32)28-23(29)14-35-18-7-8-19-21(13-18)36-16(3)24(26(19)30)17-6-9-20-22(12-17)34-11-5-10-33-20/h6-9,12-13,15,25H,4-5,10-11,14H2,1-3H3,(H,28,29)(H,31,32)/t15-,25+/m1/s1

Potential Energy
Epot(MMFF94)=154.618 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.528 g/mol
• logS: -6.48157
• SlogP: 3.8485
• Reactive groups: 1

Topological Properties

• Globularity: 0.0247122
• Sterimol/B1: 2.36544
• Sterimol/B2: 3.04006
• Sterimol/B3: 4.3394
• Sterimol/B4: 7.54287
• Sterimol/L: 24.0605

Surface and Volume Properties

• Accessible surface: 810.194
• Positive charged surface: 527.668
• Negative charged surface: 282.526
• Volume: 455.75
• Hydrophobic surface: 595.704
• Hydrophilic surface: 214.49

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0